(2S)-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C31H35ClF3N3O4S — CID 100743752

IUPAC(2S)-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)[C@@H](Cc1ccccc1)C(=O)NCC(C)C
InChIInChI=1S/C31H35ClF3N3O4S/c1-21(2)18-36-30(40)28(16-23-11-6-5-7-12-23)37(19-24-13-9-8-10-22(24)3)29(39)20-38(43(4,41)42)25-14-15-27(32)26(17-25)31(33,34)35/h5-15,17,21,28H,16,18-20H2,1-4H3,(H,36,40)/t28-/m0/s1
InChIKeyMCVKFLPYBPETIA-NDEPHWFRSA-N
MW638.15 g/mol
LogP5.85
Rot. Bonds12

About (2S)-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2S)-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 100743752) has the molecular formula C31H35ClF3N3O4S and a molecular weight of 638.15 g/mol. Its IUPAC name is (2S)-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID100743752
Molecular FormulaC31H35ClF3N3O4S
Molecular Weight638.15 g/mol
Exact Mass637.20
IUPAC Name(2S)-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)[C@@H](Cc1ccccc1)C(=O)NCC(C)C
InChIInChI=1S/C31H35ClF3N3O4S/c1-21(2)18-36-30(40)28(16-23-11-6-5-7-12-23)37(19-24-13-9-8-10-22(24)3)29(39)20-38(43(4,41)42)25-14-15-27(32)26(17-25)31(33,34)35/h5-15,17,21,28H,16,18-20H2,1-4H3,(H,36,40)/t28-/m0/s1
InChIKeyMCVKFLPYBPETIA-NDEPHWFRSA-N
XLogP5.85
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.15
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133232655
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125069576
2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133232723
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100667153
(2R)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125084962
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233284
(2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100668126
2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172359
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100742946
(2S)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100744038
2-[benzyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226875
(2R)-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100542290

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 100743752) is (2S)-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccccc1CN(C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)[C@@H](Cc1ccccc1)C(=O)NCC(C)C.
What is the InChIKey of (2S)-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is MCVKFLPYBPETIA-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H35ClF3N3O4S/c1-21(2)18-36-30(40)28(16-23-11-6-5-7-12-23)37(19-24-13-9-8-10-22(24)3)29(39)20-38(43(4,41)42)25-14-15-27(32)26(17-25)31(33,34)35/h5-15,17,21,28H,16,18-20H2,1-4H3,(H,36,40)/t28-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
(2S)-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 638.15 g/mol, XLogP of 5.85, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 100743752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).