(2S)-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C31H34ClFN2O2 — CID 100621411

IUPAC(2S)-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C31H34ClFN2O2/c32-28-14-8-7-11-25(28)17-20-30(36)35(22-24-15-18-26(33)19-16-24)29(21-23-9-3-1-4-10-23)31(37)34-27-12-5-2-6-13-27/h1,3-4,7-11,14-16,18-19,27,29H,2,5-6,12-13,17,20-22H2,(H,34,37)/t29-/m0/s1
InChIKeyQOIYMBBREBNHSI-LJAQVGFWSA-N
MW521.08 g/mol
LogP6.50
Rot. Bonds10

About (2S)-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100621411) has the molecular formula C31H34ClFN2O2 and a molecular weight of 521.08 g/mol. Its IUPAC name is (2S)-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100621411
Molecular FormulaC31H34ClFN2O2
Molecular Weight521.08 g/mol
Exact Mass520.23
IUPAC Name(2S)-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C31H34ClFN2O2/c32-28-14-8-7-11-25(28)17-20-30(36)35(22-24-15-18-26(33)19-16-24)29(21-23-9-3-1-4-10-23)31(37)34-27-12-5-2-6-13-27/h1,3-4,7-11,14-16,18-19,27,29H,2,5-6,12-13,17,20-22H2,(H,34,37)/t29-/m0/s1
InChIKeyQOIYMBBREBNHSI-LJAQVGFWSA-N
XLogP6.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.08
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100594261
(2S)-2-[3-(2-chlorophenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100611248
2-[(2-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247793
(2R)-2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100655675
N-cyclohexyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252793
(2S)-2-[3-(2-chlorophenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100542572
2-[3-(2-chlorophenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261230
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100613191
N-cyclohexyl-2-[(4-fluorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133252741
(2S)-2-[3-(2-chlorophenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100580217
(2R)-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516926
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100606028

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100621411) is (2S)-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl.
What is the InChIKey of (2S)-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is QOIYMBBREBNHSI-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34ClFN2O2/c32-28-14-8-7-11-25(28)17-20-30(36)35(22-24-15-18-26(33)19-16-24)29(21-23-9-3-1-4-10-23)31(37)34-27-12-5-2-6-13-27/h1,3-4,7-11,14-16,18-19,27,29H,2,5-6,12-13,17,20-22H2,(H,34,37)/t29-/m0/s1.
What are the key properties of (2S)-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 521.08 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100621411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).