2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;N-propan-2-yl-2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;propan-2-yl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;propan-2-yl 2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate

C191H229F18N21O10 — CID 157065851

IUPAC2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;N-propan-2-yl-2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;propan-2-yl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;propan-2-yl 2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate
SMILESCC(C)(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)[C@@H](CC(=O)OCCO)C3)cc2)cc1)C(F)(F)F.CC(C)NC(=O)C[C@@H]1CN(Cc2ccc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.CC(C)NC(=O)C[C@@H]1CN(Cc2ccncc2)CCN1Cc1ccc(-c2ccc(C(C)(C)C(F)(F)F)cc2)cc1.CC(C)NC(=O)C[C@H]1CN(Cc2ccc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.CC(C)OC(=O)C[C@@H]1CN(Cc2ccc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.CC(C)OC(=O)C[C@H]1CN(Cc2ccc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1
InChIInChI=1S/3C32H39F3N4O.2C32H38F3N3O2.C31H36F3N3O3/c1-23(2)37-30(40)19-29-22-38(20-25-13-15-36-16-14-25)17-18-39(29)21-24-5-7-26(8-6-24)27-9-11-28(12-10-27)31(3,4)32(33,34)35;2*1-23(2)37-30(40)19-29-22-38(17-18-39(29)21-25-13-15-36-16-14-25)20-24-5-7-26(8-6-24)27-9-11-28(12-10-27)31(3,4)32(33,34)35;2*1-23(2)40-30(39)19-29-22-37(17-18-38(29)21-25-13-15-36-16-14-25)20-24-5-7-26(8-6-24)27-9-11-28(12-10-27)31(3,4)32(33,34)35;1-30(2,31(32,33)34)27-9-7-26(8-10-27)25-5-3-23(4-6-25)20-36-15-16-37(21-24-11-13-35-14-12-24)28(22-36)19-29(39)40-18-17-38/h3*5-16,23,29H,17-22H2,1-4H3,(H,37,40);2*5-16,23,29H,17-22H2,1-4H3;3-14,28,38H,15-22H2,1-2H3/t5*29-;28-/m110100/s1
InChIKeyABWCSYGQTGYKTO-LPUGWOTKSA-N
MW3321.03 g/mol
LogP37.00
Rot. Bonds55

About 2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;N-propan-2-yl-2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;propan-2-yl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;propan-2-yl 2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate

2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;N-propan-2-yl-2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;propan-2-yl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;propan-2-yl 2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate (PubChem CID 157065851) has the molecular formula C191H229F18N21O10 and a molecular weight of 3321.03 g/mol. Its IUPAC name is 2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;N-propan-2-yl-2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;propan-2-yl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;propan-2-yl 2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Name2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;N-propan-2-yl-2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;propan-2-yl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;propan-2-yl 2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate
PubChem CID157065851
Molecular FormulaC191H229F18N21O10
Molecular Weight3321.03 g/mol
Exact Mass3318.78
IUPAC Name2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;N-propan-2-yl-2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;propan-2-yl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;propan-2-yl 2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate
SMILESCC(C)(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)[C@@H](CC(=O)OCCO)C3)cc2)cc1)C(F)(F)F.CC(C)NC(=O)C[C@@H]1CN(Cc2ccc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.CC(C)NC(=O)C[C@@H]1CN(Cc2ccncc2)CCN1Cc1ccc(-c2ccc(C(C)(C)C(F)(F)F)cc2)cc1.CC(C)NC(=O)C[C@H]1CN(Cc2ccc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.CC(C)OC(=O)C[C@@H]1CN(Cc2ccc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.CC(C)OC(=O)C[C@H]1CN(Cc2ccc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1
InChIInChI=1S/3C32H39F3N4O.2C32H38F3N3O2.C31H36F3N3O3/c1-23(2)37-30(40)19-29-22-38(20-25-13-15-36-16-14-25)17-18-39(29)21-24-5-7-26(8-6-24)27-9-11-28(12-10-27)31(3,4)32(33,34)35;2*1-23(2)37-30(40)19-29-22-38(17-18-39(29)21-25-13-15-36-16-14-25)20-24-5-7-26(8-6-24)27-9-11-28(12-10-27)31(3,4)32(33,34)35;2*1-23(2)40-30(39)19-29-22-37(17-18-38(29)21-25-13-15-36-16-14-25)20-24-5-7-26(8-6-24)27-9-11-28(12-10-27)31(3,4)32(33,34)35;1-30(2,31(32,33)34)27-9-7-26(8-10-27)25-5-3-23(4-6-25)20-36-15-16-37(21-24-11-13-35-14-12-24)28(22-36)19-29(39)40-18-17-38/h3*5-16,23,29H,17-22H2,1-4H3,(H,37,40);2*5-16,23,29H,17-22H2,1-4H3;3-14,28,38H,15-22H2,1-2H3/t5*29-;28-/m110100/s1
InChIKeyABWCSYGQTGYKTO-LPUGWOTKSA-N
XLogP37.00
TPSA302.65 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds55
Heavy Atoms240
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003321.03
LogP ≤ 537.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;N-propan-2-yl-2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;propan-2-yl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;propan-2-yl 2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;N-propan-2-yl-2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;propan-2-yl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;propan-2-yl 2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate?
The IUPAC name of 2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;N-propan-2-yl-2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;propan-2-yl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;propan-2-yl 2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate (CID 157065851) is 2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;N-propan-2-yl-2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;propan-2-yl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;propan-2-yl 2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate.
What is the SMILES notation for 2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;N-propan-2-yl-2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;propan-2-yl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;propan-2-yl 2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate?
The canonical SMILES for 2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;N-propan-2-yl-2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;propan-2-yl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;propan-2-yl 2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate is CC(C)(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)[C@@H](CC(=O)OCCO)C3)cc2)cc1)C(F)(F)F.CC(C)NC(=O)C[C@@H]1CN(Cc2ccc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.CC(C)NC(=O)C[C@@H]1CN(Cc2ccncc2)CCN1Cc1ccc(-c2ccc(C(C)(C)C(F)(F)F)cc2)cc1.CC(C)NC(=O)C[C@H]1CN(Cc2ccc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.CC(C)OC(=O)C[C@@H]1CN(Cc2ccc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.CC(C)OC(=O)C[C@H]1CN(Cc2ccc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.
What is the InChIKey of 2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;N-propan-2-yl-2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;propan-2-yl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;propan-2-yl 2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate?
The InChIKey is ABWCSYGQTGYKTO-LPUGWOTKSA-N. The full InChI is InChI=1S/3C32H39F3N4O.2C32H38F3N3O2.C31H36F3N3O3/c1-23(2)37-30(40)19-29-22-38(20-25-13-15-36-16-14-25)17-18-39(29)21-24-5-7-26(8-6-24)27-9-11-28(12-10-27)31(3,4)32(33,34)35;2*1-23(2)37-30(40)19-29-22-38(17-18-39(29)21-25-13-15-36-16-14-25)20-24-5-7-26(8-6-24)27-9-11-28(12-10-27)31(3,4)32(33,34)35;2*1-23(2)40-30(39)19-29-22-37(17-18-38(29)21-25-13-15-36-16-14-25)20-24-5-7-26(8-6-24)27-9-11-28(12-10-27)31(3,4)32(33,34)35;1-30(2,31(32,33)34)27-9-7-26(8-10-27)25-5-3-23(4-6-25)20-36-15-16-37(21-24-11-13-35-14-12-24)28(22-36)19-29(39)40-18-17-38/h3*5-16,23,29H,17-22H2,1-4H3,(H,37,40);2*5-16,23,29H,17-22H2,1-4H3;3-14,28,38H,15-22H2,1-2H3/t5*29-;28-/m110100/s1.
What are the key properties of 2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;N-propan-2-yl-2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;propan-2-yl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;propan-2-yl 2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate?
2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;N-propan-2-yl-2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;propan-2-yl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;propan-2-yl 2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate has a molecular weight of 3321.03 g/mol, XLogP of 37.00, 55 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;N-propan-2-yl-2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;N-propan-2-yl-2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetamide;propan-2-yl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;propan-2-yl 2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate is sourced from PubChem (CID 157065851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).