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

C31H31Cl3F3N3O4S — CID 100535449

IUPAC(2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C31H31Cl3F3N3O4S/c1-45(43,44)40(27-17-22(31(35,36)37)12-14-25(27)33)19-29(41)39(18-21-11-13-24(32)26(34)15-21)28(16-20-7-3-2-4-8-20)30(42)38-23-9-5-6-10-23/h2-4,7-8,11-15,17,23,28H,5-6,9-10,16,18-19H2,1H3,(H,38,42)/t28-/m0/s1
InChIKeyRXGOJADRWNMGBD-NDEPHWFRSA-N
MW705.03 g/mol
LogP7.13
Rot. Bonds11

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

(2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100535449) has the molecular formula C31H31Cl3F3N3O4S and a molecular weight of 705.03 g/mol. Its IUPAC name is (2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100535449
Molecular FormulaC31H31Cl3F3N3O4S
Molecular Weight705.03 g/mol
Exact Mass703.11
IUPAC Name(2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C31H31Cl3F3N3O4S/c1-45(43,44)40(27-17-22(31(35,36)37)12-14-25(27)33)19-29(41)39(18-21-11-13-24(32)26(34)15-21)28(16-20-7-3-2-4-8-20)30(42)38-23-9-5-6-10-23/h2-4,7-8,11-15,17,23,28H,5-6,9-10,16,18-19H2,1H3,(H,38,42)/t28-/m0/s1
InChIKeyRXGOJADRWNMGBD-NDEPHWFRSA-N
XLogP7.13
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.03
LogP ≤ 57.13
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
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
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176386
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125069307
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261417
(2S)-N-cyclopentyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100535756
(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125082478
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252274
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 125085337
N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133253963
N-tert-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133193671

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100535449) is (2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of (2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is RXGOJADRWNMGBD-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H31Cl3F3N3O4S/c1-45(43,44)40(27-17-22(31(35,36)37)12-14-25(27)33)19-29(41)39(18-21-11-13-24(32)26(34)15-21)28(16-20-7-3-2-4-8-20)30(42)38-23-9-5-6-10-23/h2-4,7-8,11-15,17,23,28H,5-6,9-10,16,18-19H2,1H3,(H,38,42)/t28-/m0/s1.
What are the key properties of (2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 705.03 g/mol, XLogP of 7.13, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100535449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).