(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide

C37H38F3N3O4S — CID 125088044

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H38F3N3O4S/c38-37(39,40)30-18-13-21-32(25-30)43(48(46,47)33-22-11-4-12-23-33)27-35(44)42(26-29-16-7-2-8-17-29)34(24-28-14-5-1-6-15-28)36(45)41-31-19-9-3-10-20-31/h1-2,4-8,11-18,21-23,25,31,34H,3,9-10,19-20,24,26-27H2,(H,41,45)/t34-/m1/s1
InChIKeyVQQLWXDJXONQJV-UUWRZZSWSA-N
MW677.79 g/mol
LogP6.99
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 125088044) has the molecular formula C37H38F3N3O4S and a molecular weight of 677.79 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID125088044
Molecular FormulaC37H38F3N3O4S
Molecular Weight677.79 g/mol
Exact Mass677.25
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H38F3N3O4S/c38-37(39,40)30-18-13-21-32(25-30)43(48(46,47)33-22-11-4-12-23-33)27-35(44)42(26-29-16-7-2-8-17-29)34(24-28-14-5-1-6-15-28)36(45)41-31-19-9-3-10-20-31/h1-2,4-8,11-18,21-23,25,31,34H,3,9-10,19-20,24,26-27H2,(H,41,45)/t34-/m1/s1
InChIKeyVQQLWXDJXONQJV-UUWRZZSWSA-N
XLogP6.99
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.79
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177274
2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133196587
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 132638242
(2S)-2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100524812
(2S)-2-[(3-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100625967
(2S)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 100572104
(2S)-2-[(3-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100500489
2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176987
2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248303
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide
CID 132641876
(2S)-2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100626887
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196220

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide (CID 125088044) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is VQQLWXDJXONQJV-UUWRZZSWSA-N. The full InChI is InChI=1S/C37H38F3N3O4S/c38-37(39,40)30-18-13-21-32(25-30)43(48(46,47)33-22-11-4-12-23-33)27-35(44)42(26-29-16-7-2-8-17-29)34(24-28-14-5-1-6-15-28)36(45)41-31-19-9-3-10-20-31/h1-2,4-8,11-18,21-23,25,31,34H,3,9-10,19-20,24,26-27H2,(H,41,45)/t34-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 677.79 g/mol, XLogP of 6.99, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 125088044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).