2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C31H33ClF3N3O4S — CID 133248303

IUPAC2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H33ClF3N3O4S/c1-43(41,42)38(27-13-7-10-24(19-27)31(33,34)35)21-29(39)37(20-23-14-16-25(32)17-15-23)28(18-22-8-3-2-4-9-22)30(40)36-26-11-5-6-12-26/h2-4,7-10,13-17,19,26,28H,5-6,11-12,18,20-21H2,1H3,(H,36,40)
InChIKeyGDUCJRZNZLRTHR-UHFFFAOYSA-N
MW636.14 g/mol
LogP5.82
Rot. Bonds11

About 2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133248303) has the molecular formula C31H33ClF3N3O4S and a molecular weight of 636.14 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133248303
Molecular FormulaC31H33ClF3N3O4S
Molecular Weight636.14 g/mol
Exact Mass635.18
IUPAC Name2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H33ClF3N3O4S/c1-43(41,42)38(27-13-7-10-24(19-27)31(33,34)35)21-29(39)37(20-23-14-16-25(32)17-15-23)28(18-22-8-3-2-4-9-22)30(40)36-26-11-5-6-12-26/h2-4,7-10,13-17,19,26,28H,5-6,11-12,18,20-21H2,1H3,(H,36,40)
InChIKeyGDUCJRZNZLRTHR-UHFFFAOYSA-N
XLogP5.82
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.14
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 125085337
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 133261063
2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide
CID 132628548
(2S)-2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100626887
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248320
(2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 125081684
(2R)-2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125075982
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125084081
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177744
2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248288
(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 125088044
(2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100505875

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133248303) is 2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is GDUCJRZNZLRTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF3N3O4S/c1-43(41,42)38(27-13-7-10-24(19-27)31(33,34)35)21-29(39)37(20-23-14-16-25(32)17-15-23)28(18-22-8-3-2-4-9-22)30(40)36-26-11-5-6-12-26/h2-4,7-10,13-17,19,26,28H,5-6,11-12,18,20-21H2,1H3,(H,36,40).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 636.14 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133248303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).