(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C29H30ClFN2O2 — CID 100518412

IUPAC(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C29H30ClFN2O2/c30-24-10-6-9-23(17-24)19-28(34)33(20-22-13-15-25(31)16-14-22)27(18-21-7-2-1-3-8-21)29(35)32-26-11-4-5-12-26/h1-3,6-10,13-17,26-27H,4-5,11-12,18-20H2,(H,32,35)/t27-/m1/s1
InChIKeyPCWBOKWCBRHAOH-HHHXNRCGSA-N
MW493.02 g/mol
LogP5.72
Rot. Bonds9

About (2R)-2-[[2-(3-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100518412) has the molecular formula C29H30ClFN2O2 and a molecular weight of 493.02 g/mol. Its IUPAC name is (2R)-2-[[2-(3-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100518412
Molecular FormulaC29H30ClFN2O2
Molecular Weight493.02 g/mol
Exact Mass492.20
IUPAC Name(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C29H30ClFN2O2/c30-24-10-6-9-23(17-24)19-28(34)33(20-22-13-15-25(31)16-14-22)27(18-21-7-2-1-3-8-21)29(35)32-26-11-4-5-12-26/h1-3,6-10,13-17,26-27H,4-5,11-12,18-20H2,(H,32,35)/t27-/m1/s1
InChIKeyPCWBOKWCBRHAOH-HHHXNRCGSA-N
XLogP5.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.02
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100576064
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100606028
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100513883
2-[[2-(3-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177278
(2R)-2-[(3-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100595238
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100613191
N-cyclohexyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252793
(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100656589
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100649113
(2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504223
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100632573
2-[[2-(3-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132615049

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(3-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100518412) is (2R)-2-[[2-(3-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(3-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(3-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(Cl)c1.
What is the InChIKey of (2R)-2-[[2-(3-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is PCWBOKWCBRHAOH-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H30ClFN2O2/c30-24-10-6-9-23(17-24)19-28(34)33(20-22-13-15-25(31)16-14-22)27(18-21-7-2-1-3-8-21)29(35)32-26-11-4-5-12-26/h1-3,6-10,13-17,26-27H,4-5,11-12,18-20H2,(H,32,35)/t27-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 493.02 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100518412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).