(2R)-N-(4-aminocyclohexyl)-4-[(4-cyanophenyl)methyl-(2-phenylethyl)amino]-1-(4-fluorobenzoyl)piperidine-2-carboxamide

C35H40FN5O2 — CID 23761837

IUPAC(2R)-N-(4-aminocyclohexyl)-4-[(4-cyanophenyl)methyl-(2-phenylethyl)amino]-1-(4-fluorobenzoyl)piperidine-2-carboxamide
SMILESN#Cc1ccc(CN(CCc2ccccc2)C2CCN(C(=O)c3ccc(F)cc3)[C@@H](C(=O)NC3CCC(N)CC3)C2)cc1
InChIInChI=1S/C35H40FN5O2/c36-29-12-10-28(11-13-29)35(43)41-21-19-32(22-33(41)34(42)39-31-16-14-30(38)15-17-31)40(20-18-25-4-2-1-3-5-25)24-27-8-6-26(23-37)7-9-27/h1-13,30-33H,14-22,24,38H2,(H,39,42)/t30?,31?,32?,33-/m1/s1
InChIKeyAZZKTECKDVRLRS-IQYBQOEQSA-N
MW581.74 g/mol
LogP4.80
Rot. Bonds9

About (2R)-N-(4-aminocyclohexyl)-4-[(4-cyanophenyl)methyl-(2-phenylethyl)amino]-1-(4-fluorobenzoyl)piperidine-2-carboxamide

(2R)-N-(4-aminocyclohexyl)-4-[(4-cyanophenyl)methyl-(2-phenylethyl)amino]-1-(4-fluorobenzoyl)piperidine-2-carboxamide (PubChem CID 23761837) has the molecular formula C35H40FN5O2 and a molecular weight of 581.74 g/mol. Its IUPAC name is (2R)-N-(4-aminocyclohexyl)-4-[(4-cyanophenyl)methyl-(2-phenylethyl)amino]-1-(4-fluorobenzoyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(4-aminocyclohexyl)-4-[(4-cyanophenyl)methyl-(2-phenylethyl)amino]-1-(4-fluorobenzoyl)piperidine-2-carboxamide
PubChem CID23761837
Molecular FormulaC35H40FN5O2
Molecular Weight581.74 g/mol
Exact Mass581.32
IUPAC Name(2R)-N-(4-aminocyclohexyl)-4-[(4-cyanophenyl)methyl-(2-phenylethyl)amino]-1-(4-fluorobenzoyl)piperidine-2-carboxamide
SMILESN#Cc1ccc(CN(CCc2ccccc2)C2CCN(C(=O)c3ccc(F)cc3)[C@@H](C(=O)NC3CCC(N)CC3)C2)cc1
InChIInChI=1S/C35H40FN5O2/c36-29-12-10-28(11-13-29)35(43)41-21-19-32(22-33(41)34(42)39-31-16-14-30(38)15-17-31)40(20-18-25-4-2-1-3-5-25)24-27-8-6-26(23-37)7-9-27/h1-13,30-33H,14-22,24,38H2,(H,39,42)/t30?,31?,32?,33-/m1/s1
InChIKeyAZZKTECKDVRLRS-IQYBQOEQSA-N
XLogP4.80
TPSA102.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.74
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(4-aminocyclohexyl)-4-[benzyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide
CID 23989110
(2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-(2-methylpropyl)amino]-1-(4-fluorobenzoyl)piperidine-2-carboxamide
CID 23828202
(2R)-N-(4-aminocyclohexyl)-4-[benzyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide
CID 23993711
N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide
CID 23988309
(2R)-N-(4-aminocyclohexyl)-4-[benzyl(2-methoxyethyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 23793454
(2R)-1-acetyl-N-(4-aminocyclohexyl)-4-[benzyl(2-methylpropyl)amino]piperidine-2-carboxamide
CID 23795098
N-(4-aminocyclohexyl)-4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
CID 23819307
(2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide
CID 23792648
(2R)-1-acetyl-N-(4-aminocyclohexyl)-4-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]piperidine-2-carboxamide
CID 23933944
(2R)-N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
CID 23961673
N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23795452
(2R)-1-acetyl-N-(4-aminocyclohexyl)-4-[(4-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]piperidine-2-carboxamide
CID 23795951

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-aminocyclohexyl)-4-[(4-cyanophenyl)methyl-(2-phenylethyl)amino]-1-(4-fluorobenzoyl)piperidine-2-carboxamide?
The IUPAC name of (2R)-N-(4-aminocyclohexyl)-4-[(4-cyanophenyl)methyl-(2-phenylethyl)amino]-1-(4-fluorobenzoyl)piperidine-2-carboxamide (CID 23761837) is (2R)-N-(4-aminocyclohexyl)-4-[(4-cyanophenyl)methyl-(2-phenylethyl)amino]-1-(4-fluorobenzoyl)piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(4-aminocyclohexyl)-4-[(4-cyanophenyl)methyl-(2-phenylethyl)amino]-1-(4-fluorobenzoyl)piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-(4-aminocyclohexyl)-4-[(4-cyanophenyl)methyl-(2-phenylethyl)amino]-1-(4-fluorobenzoyl)piperidine-2-carboxamide is N#Cc1ccc(CN(CCc2ccccc2)C2CCN(C(=O)c3ccc(F)cc3)[C@@H](C(=O)NC3CCC(N)CC3)C2)cc1.
What is the InChIKey of (2R)-N-(4-aminocyclohexyl)-4-[(4-cyanophenyl)methyl-(2-phenylethyl)amino]-1-(4-fluorobenzoyl)piperidine-2-carboxamide?
The InChIKey is AZZKTECKDVRLRS-IQYBQOEQSA-N. The full InChI is InChI=1S/C35H40FN5O2/c36-29-12-10-28(11-13-29)35(43)41-21-19-32(22-33(41)34(42)39-31-16-14-30(38)15-17-31)40(20-18-25-4-2-1-3-5-25)24-27-8-6-26(23-37)7-9-27/h1-13,30-33H,14-22,24,38H2,(H,39,42)/t30?,31?,32?,33-/m1/s1.
What are the key properties of (2R)-N-(4-aminocyclohexyl)-4-[(4-cyanophenyl)methyl-(2-phenylethyl)amino]-1-(4-fluorobenzoyl)piperidine-2-carboxamide?
(2R)-N-(4-aminocyclohexyl)-4-[(4-cyanophenyl)methyl-(2-phenylethyl)amino]-1-(4-fluorobenzoyl)piperidine-2-carboxamide has a molecular weight of 581.74 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-aminocyclohexyl)-4-[(4-cyanophenyl)methyl-(2-phenylethyl)amino]-1-(4-fluorobenzoyl)piperidine-2-carboxamide is sourced from PubChem (CID 23761837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).