2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C31H32Cl2F3N3O4S — CID 133248320

IUPAC2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C31H32Cl2F3N3O4S/c1-44(42,43)39(27-18-23(31(34,35)36)13-16-26(27)33)20-29(40)38(19-22-11-14-24(32)15-12-22)28(17-21-7-3-2-4-8-21)30(41)37-25-9-5-6-10-25/h2-4,7-8,11-16,18,25,28H,5-6,9-10,17,19-20H2,1H3,(H,37,41)
InChIKeyOHQTYRKHLIHULL-UHFFFAOYSA-N
MW670.58 g/mol
LogP6.48
Rot. Bonds11

About 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133248320) has the molecular formula C31H32Cl2F3N3O4S and a molecular weight of 670.58 g/mol. Its IUPAC name is 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133248320
Molecular FormulaC31H32Cl2F3N3O4S
Molecular Weight670.58 g/mol
Exact Mass669.14
IUPAC Name2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C31H32Cl2F3N3O4S/c1-44(42,43)39(27-18-23(31(34,35)36)13-16-26(27)33)20-29(40)38(19-22-11-14-24(32)15-12-22)28(17-21-7-3-2-4-8-21)30(41)37-25-9-5-6-10-25/h2-4,7-8,11-16,18,25,28H,5-6,9-10,17,19-20H2,1H3,(H,37,41)
InChIKeyOHQTYRKHLIHULL-UHFFFAOYSA-N
XLogP6.48
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.58
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175717
(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]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252274
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]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261417
2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248303
(2R)-2-[(4-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125075409
2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247236
(2R)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125069919
(2S)-N-cyclopentyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100535756
(2R)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125077686

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133248320) is 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is OHQTYRKHLIHULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2F3N3O4S/c1-44(42,43)39(27-18-23(31(34,35)36)13-16-26(27)33)20-29(40)38(19-22-11-14-24(32)15-12-22)28(17-21-7-3-2-4-8-21)30(41)37-25-9-5-6-10-25/h2-4,7-8,11-16,18,25,28H,5-6,9-10,17,19-20H2,1H3,(H,37,41).
What are the key properties of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 670.58 g/mol, XLogP of 6.48, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133248320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).