(3R)-3-N-[(4-propan-2-ylphenyl)methyl]-1-N-pyridin-4-yl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide

C28H30F3N5O5S — CID 67407448

IUPAC(3R)-3-N-[(4-propan-2-ylphenyl)methyl]-1-N-pyridin-4-yl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide
SMILESCC(C)c1ccc(CNC(=O)[C@H]2CN(C(=O)Nc3ccncc3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H30F3N5O5S/c1-19(2)21-5-3-20(4-6-21)17-33-26(37)25-18-35(27(38)34-22-11-13-32-14-12-22)15-16-36(25)42(39,40)24-9-7-23(8-10-24)41-28(29,30)31/h3-14,19,25H,15-18H2,1-2H3,(H,33,37)(H,32,34,38)/t25-/m1/s1
InChIKeyDMUQDZPULAGIRG-RUZDIDTESA-N
MW605.64 g/mol
LogP4.33
Rot. Bonds8

About (3R)-3-N-[(4-propan-2-ylphenyl)methyl]-1-N-pyridin-4-yl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide

(3R)-3-N-[(4-propan-2-ylphenyl)methyl]-1-N-pyridin-4-yl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide (PubChem CID 67407448) has the molecular formula C28H30F3N5O5S and a molecular weight of 605.64 g/mol. Its IUPAC name is (3R)-3-N-[(4-propan-2-ylphenyl)methyl]-1-N-pyridin-4-yl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R)-3-N-[(4-propan-2-ylphenyl)methyl]-1-N-pyridin-4-yl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide
PubChem CID67407448
Molecular FormulaC28H30F3N5O5S
Molecular Weight605.64 g/mol
Exact Mass605.19
IUPAC Name(3R)-3-N-[(4-propan-2-ylphenyl)methyl]-1-N-pyridin-4-yl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide
SMILESCC(C)c1ccc(CNC(=O)[C@H]2CN(C(=O)Nc3ccncc3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H30F3N5O5S/c1-19(2)21-5-3-20(4-6-21)17-33-26(37)25-18-35(27(38)34-22-11-13-32-14-12-22)15-16-36(25)42(39,40)24-9-7-23(8-10-24)41-28(29,30)31/h3-14,19,25H,15-18H2,1-2H3,(H,33,37)(H,32,34,38)/t25-/m1/s1
InChIKeyDMUQDZPULAGIRG-RUZDIDTESA-N
XLogP4.33
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.64
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-(2-pyridin-4-ylacetyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87387952
4-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid
CID 67409032
(3R)-1-N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 89217079
ethyl 2-[4-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate
CID 67408712
4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid
CID 69101937
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056318
(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409247
(3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67409830
(3R)-1-N-(1,3,4-oxadiazol-2-yl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67410897
tert-butyl 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 67408911
(2R)-4-(2-imidazol-1-ylacetyl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409579
(2R)-4-acetyl-N-[[4-(3-hydroxypropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409755

Frequently Asked Questions

What is the IUPAC name of (3R)-3-N-[(4-propan-2-ylphenyl)methyl]-1-N-pyridin-4-yl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
The IUPAC name of (3R)-3-N-[(4-propan-2-ylphenyl)methyl]-1-N-pyridin-4-yl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide (CID 67407448) is (3R)-3-N-[(4-propan-2-ylphenyl)methyl]-1-N-pyridin-4-yl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide.
What is the SMILES notation for (3R)-3-N-[(4-propan-2-ylphenyl)methyl]-1-N-pyridin-4-yl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
The canonical SMILES for (3R)-3-N-[(4-propan-2-ylphenyl)methyl]-1-N-pyridin-4-yl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide is CC(C)c1ccc(CNC(=O)[C@H]2CN(C(=O)Nc3ccncc3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (3R)-3-N-[(4-propan-2-ylphenyl)methyl]-1-N-pyridin-4-yl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
The InChIKey is DMUQDZPULAGIRG-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30F3N5O5S/c1-19(2)21-5-3-20(4-6-21)17-33-26(37)25-18-35(27(38)34-22-11-13-32-14-12-22)15-16-36(25)42(39,40)24-9-7-23(8-10-24)41-28(29,30)31/h3-14,19,25H,15-18H2,1-2H3,(H,33,37)(H,32,34,38)/t25-/m1/s1.
What are the key properties of (3R)-3-N-[(4-propan-2-ylphenyl)methyl]-1-N-pyridin-4-yl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
(3R)-3-N-[(4-propan-2-ylphenyl)methyl]-1-N-pyridin-4-yl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide has a molecular weight of 605.64 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-N-[(4-propan-2-ylphenyl)methyl]-1-N-pyridin-4-yl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide is sourced from PubChem (CID 67407448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).