N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-ethylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide;N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-methylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide

C63H82F2N8O8+2 — CID 163901768

IUPACN-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-ethylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide;N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-methylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide
SMILESCC(=O)Nc1cc(F)cc(C(=O)N2CCN(C(=O)c3ccc(O[C@H]4CC[NH2+]C4)c(C4CCCCC4)c3)[C@@H](C)C2)c1.CC[C@H]1CN(C(=O)c2cc(F)cc(NC(C)=O)c2)CCN1C(=O)c1ccc(O[C@H]2CC[NH2+]C2)c(C2CCCCC2)c1
InChIInChI=1S/C32H41FN4O4.C31H39FN4O4/c1-3-27-20-36(31(39)24-15-25(33)18-26(16-24)35-21(2)38)13-14-37(27)32(40)23-9-10-30(41-28-11-12-34-19-28)29(17-23)22-7-5-4-6-8-22;1-20-19-35(30(38)24-14-25(32)17-26(15-24)34-21(2)37)12-13-36(20)31(39)23-8-9-29(40-27-10-11-33-18-27)28(16-23)22-6-4-3-5-7-22/h9-10,15-18,22,27-28,34H,3-8,11-14,19-20H2,1-2H3,(H,35,38);8-9,14-17,20,22,27,33H,3-7,10-13,18-19H2,1-2H3,(H,34,37)/p+2/t27-,28-;20-,27-/m00/s1
InChIKeyQKLQXBPIFHHOIR-HPYDLVLLSA-P
MW1117.39 g/mol
LogP7.46
Rot. Bonds13

About N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-ethylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide;N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-methylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide

N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-ethylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide;N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-methylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide (PubChem CID 163901768) has the molecular formula C63H82F2N8O8+2 and a molecular weight of 1117.39 g/mol. Its IUPAC name is N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-ethylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide;N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-methylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-ethylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide;N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-methylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide
PubChem CID163901768
Molecular FormulaC63H82F2N8O8+2
Molecular Weight1117.39 g/mol
Exact Mass1116.62
IUPAC NameN-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-ethylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide;N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-methylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide
SMILESCC(=O)Nc1cc(F)cc(C(=O)N2CCN(C(=O)c3ccc(O[C@H]4CC[NH2+]C4)c(C4CCCCC4)c3)[C@@H](C)C2)c1.CC[C@H]1CN(C(=O)c2cc(F)cc(NC(C)=O)c2)CCN1C(=O)c1ccc(O[C@H]2CC[NH2+]C2)c(C2CCCCC2)c1
InChIInChI=1S/C32H41FN4O4.C31H39FN4O4/c1-3-27-20-36(31(39)24-15-25(33)18-26(16-24)35-21(2)38)13-14-37(27)32(40)23-9-10-30(41-28-11-12-34-19-28)29(17-23)22-7-5-4-6-8-22;1-20-19-35(30(38)24-14-25(32)17-26(15-24)34-21(2)37)12-13-36(20)31(39)23-8-9-29(40-27-10-11-33-18-27)28(16-23)22-6-4-3-5-7-22/h9-10,15-18,22,27-28,34H,3-8,11-14,19-20H2,1-2H3,(H,35,38);8-9,14-17,20,22,27,33H,3-7,10-13,18-19H2,1-2H3,(H,34,37)/p+2/t27-,28-;20-,27-/m00/s1
InChIKeyQKLQXBPIFHHOIR-HPYDLVLLSA-P
XLogP7.46
TPSA191.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.39
LogP ≤ 57.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-ethylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide;N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-methylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide with MolForge

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Related Compounds

[1-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluoroanilino]-2-methyl-1-oxopropan-2-yl]azanium
CID 162475080
[3-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluoroanilino]-3-oxopropyl]azanium
CID 162493381
N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]-3-formyl-3-[(propan-2-ylamino)methyl]piperazine-1-carbonyl]-5-fluorophenyl]acetamide
CID 166881247
1-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazin-4-ium-2-one
CID 162493415
(2S)-4-(3-acetamido-5-fluorobenzoyl)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylic acid
CID 146484530
[3-cyclopentyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride
CID 127048738
3-amino-N-[3-fluoro-5-[4-[4-[(3R)-hexan-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]benzoyl]piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide
CID 146561968
4-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N-methylbutanamide
CID 130471589
[3-[(3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl] piperazine-1-carboxylate
CID 175841015
2-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N,2-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid)
CID 146484887
N-[3-acetamido-5-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 30855230
N-[4-(2-ethylpyrrolidine-1-carbonyl)phenyl]acetamide
CID 110671105

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-ethylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide;N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-methylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide?
The IUPAC name of N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-ethylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide;N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-methylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide (CID 163901768) is N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-ethylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide;N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-methylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide.
What is the SMILES notation for N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-ethylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide;N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-methylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide?
The canonical SMILES for N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-ethylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide;N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-methylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide is CC(=O)Nc1cc(F)cc(C(=O)N2CCN(C(=O)c3ccc(O[C@H]4CC[NH2+]C4)c(C4CCCCC4)c3)[C@@H](C)C2)c1.CC[C@H]1CN(C(=O)c2cc(F)cc(NC(C)=O)c2)CCN1C(=O)c1ccc(O[C@H]2CC[NH2+]C2)c(C2CCCCC2)c1.
What is the InChIKey of N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-ethylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide;N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-methylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide?
The InChIKey is QKLQXBPIFHHOIR-HPYDLVLLSA-P. The full InChI is InChI=1S/C32H41FN4O4.C31H39FN4O4/c1-3-27-20-36(31(39)24-15-25(33)18-26(16-24)35-21(2)38)13-14-37(27)32(40)23-9-10-30(41-28-11-12-34-19-28)29(17-23)22-7-5-4-6-8-22;1-20-19-35(30(38)24-14-25(32)17-26(15-24)34-21(2)37)12-13-36(20)31(39)23-8-9-29(40-27-10-11-33-18-27)28(16-23)22-6-4-3-5-7-22/h9-10,15-18,22,27-28,34H,3-8,11-14,19-20H2,1-2H3,(H,35,38);8-9,14-17,20,22,27,33H,3-7,10-13,18-19H2,1-2H3,(H,34,37)/p+2/t27-,28-;20-,27-/m00/s1.
What are the key properties of N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-ethylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide;N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-methylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide?
N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-ethylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide;N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-methylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide has a molecular weight of 1117.39 g/mol, XLogP of 7.46, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-ethylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide;N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-methylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide is sourced from PubChem (CID 163901768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).