2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C32H35ClF3N3O4S — CID 133175717

IUPAC2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C32H35ClF3N3O4S/c1-44(42,43)39(28-20-25(32(34,35)36)17-18-27(28)33)22-30(40)38(21-24-13-7-3-8-14-24)29(19-23-11-5-2-6-12-23)31(41)37-26-15-9-4-10-16-26/h2-3,5-8,11-14,17-18,20,26,29H,4,9-10,15-16,19,21-22H2,1H3,(H,37,41)
InChIKeyUOPZVBDNYSXUDM-UHFFFAOYSA-N
MW650.16 g/mol
LogP6.21
Rot. Bonds11

About 2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133175717) has the molecular formula C32H35ClF3N3O4S and a molecular weight of 650.16 g/mol. Its IUPAC name is 2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133175717
Molecular FormulaC32H35ClF3N3O4S
Molecular Weight650.16 g/mol
Exact Mass649.20
IUPAC Name2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C32H35ClF3N3O4S/c1-44(42,43)39(28-20-25(32(34,35)36)17-18-27(28)33)22-30(40)38(21-24-13-7-3-8-14-24)29(19-23-11-5-2-6-12-23)31(41)37-26-15-9-4-10-16-26/h2-3,5-8,11-14,17-18,20,26,29H,4,9-10,15-16,19,21-22H2,1H3,(H,37,41)
InChIKeyUOPZVBDNYSXUDM-UHFFFAOYSA-N
XLogP6.21
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.16
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248320
(2R)-2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125094283
(2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100535449
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176386
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252274
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261417
2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247236
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125069307
2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177295
(2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100565431
(2R)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125069919
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125077785

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133175717) is 2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is UOPZVBDNYSXUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF3N3O4S/c1-44(42,43)39(28-20-25(32(34,35)36)17-18-27(28)33)22-30(40)38(21-24-13-7-3-8-14-24)29(19-23-11-5-2-6-12-23)31(41)37-26-15-9-4-10-16-26/h2-3,5-8,11-14,17-18,20,26,29H,4,9-10,15-16,19,21-22H2,1H3,(H,37,41).
What are the key properties of 2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 650.16 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133175717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).