(2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide

C33H38F3N3O4S — CID 125081684

IUPAC(2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C33H38F3N3O4S/c1-24-12-9-10-15-26(24)22-38(30(20-25-13-5-3-6-14-25)32(41)37-28-17-7-4-8-18-28)31(40)23-39(44(2,42)43)29-19-11-16-27(21-29)33(34,35)36/h3,5-6,9-16,19,21,28,30H,4,7-8,17-18,20,22-23H2,1-2H3,(H,37,41)/t30-/m1/s1
InChIKeyODHOYXAXNPWOSY-SSEXGKCCSA-N
MW629.75 g/mol
LogP5.87
Rot. Bonds11

About (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide

(2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide (PubChem CID 125081684) has the molecular formula C33H38F3N3O4S and a molecular weight of 629.75 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
PubChem CID125081684
Molecular FormulaC33H38F3N3O4S
Molecular Weight629.75 g/mol
Exact Mass629.25
IUPAC Name(2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C33H38F3N3O4S/c1-24-12-9-10-15-26(24)22-38(30(20-25-13-5-3-6-14-25)32(41)37-28-17-7-4-8-18-28)31(40)23-39(44(2,42)43)29-19-11-16-27(21-29)33(34,35)36/h3,5-6,9-16,19,21,28,30H,4,7-8,17-18,20,22-23H2,1-2H3,(H,37,41)/t30-/m1/s1
InChIKeyODHOYXAXNPWOSY-SSEXGKCCSA-N
XLogP5.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.75
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100578544
N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133176013
(2S)-2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100626887
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 133261063
2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248303
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 125085337
(2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100577907
(2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125088183
(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 125088044
(2R)-N-cyclopentyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125102351
N-cyclohexyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176079
2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176987

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide (CID 125081684) is (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide is Cc1ccccc1CN(C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide?
The InChIKey is ODHOYXAXNPWOSY-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H38F3N3O4S/c1-24-12-9-10-15-26(24)22-38(30(20-25-13-5-3-6-14-25)32(41)37-28-17-7-4-8-18-28)31(40)23-39(44(2,42)43)29-19-11-16-27(21-29)33(34,35)36/h3,5-6,9-16,19,21,28,30H,4,7-8,17-18,20,22-23H2,1-2H3,(H,37,41)/t30-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide?
(2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 629.75 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125081684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).