2-[(4-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide

C31H33ClF3N3O4S — CID 132641640

IUPAC2-[(4-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NC2CCCC2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C31H33ClF3N3O4S/c1-21-10-16-28(17-11-21)43(41,42)38(27-9-5-6-24(18-27)31(33,34)35)20-29(39)37(19-23-12-14-25(32)15-13-23)22(2)30(40)36-26-7-3-4-8-26/h5-6,9-18,22,26H,3-4,7-8,19-20H2,1-2H3,(H,36,40)
InChIKeyQQEFBYUKYWAIQS-UHFFFAOYSA-N
MW636.14 g/mol
LogP6.34
Rot. Bonds10

About 2-[(4-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide

2-[(4-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 132641640) has the molecular formula C31H33ClF3N3O4S and a molecular weight of 636.14 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide
PubChem CID132641640
Molecular FormulaC31H33ClF3N3O4S
Molecular Weight636.14 g/mol
Exact Mass635.18
IUPAC Name2-[(4-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NC2CCCC2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C31H33ClF3N3O4S/c1-21-10-16-28(17-11-21)43(41,42)38(27-9-5-6-24(18-27)31(33,34)35)20-29(39)37(19-23-12-14-25(32)15-13-23)22(2)30(40)36-26-7-3-4-8-26/h5-6,9-18,22,26H,3-4,7-8,19-20H2,1-2H3,(H,36,40)
InChIKeyQQEFBYUKYWAIQS-UHFFFAOYSA-N
XLogP6.34
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.14
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexylpropanamide
CID 133261671
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132632356
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 132645373
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 125061778
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 132646310
2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide
CID 132628548
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125057042
2-[(3-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexylpropanamide
CID 133175022
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 125057886
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125062026
(2S)-2-[(3-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100500489
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 132642816

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide (CID 132641640) is 2-[(4-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NC2CCCC2)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is QQEFBYUKYWAIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF3N3O4S/c1-21-10-16-28(17-11-21)43(41,42)38(27-9-5-6-24(18-27)31(33,34)35)20-29(39)37(19-23-12-14-25(32)15-13-23)22(2)30(40)36-26-7-3-4-8-26/h5-6,9-18,22,26H,3-4,7-8,19-20H2,1-2H3,(H,36,40).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide?
2-[(4-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 636.14 g/mol, XLogP of 6.34, 10 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-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132641640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).