(2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide

C30H40F3N3O4S — CID 100534856

IUPAC(2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C30H40F3N3O4S/c1-4-27(29(38)34-25-15-6-5-7-16-25)35(21-23-13-9-8-12-22(23)2)28(37)18-11-19-36(41(3,39)40)26-17-10-14-24(20-26)30(31,32)33/h8-10,12-14,17,20,25,27H,4-7,11,15-16,18-19,21H2,1-3H3,(H,34,38)/t27-/m1/s1
InChIKeyPRGNDXJOIOLAGX-HHHXNRCGSA-N
MW595.73 g/mol
LogP5.82
Rot. Bonds12

About (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide

(2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide (PubChem CID 100534856) has the molecular formula C30H40F3N3O4S and a molecular weight of 595.73 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
PubChem CID100534856
Molecular FormulaC30H40F3N3O4S
Molecular Weight595.73 g/mol
Exact Mass595.27
IUPAC Name(2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C30H40F3N3O4S/c1-4-27(29(38)34-25-15-6-5-7-16-25)35(21-23-13-9-8-12-22(23)2)28(37)18-11-19-36(41(3,39)40)26-17-10-14-24(20-26)30(31,32)33/h8-10,12-14,17,20,25,27H,4-7,11,15-16,18-19,21H2,1-3H3,(H,34,38)/t27-/m1/s1
InChIKeyPRGNDXJOIOLAGX-HHHXNRCGSA-N
XLogP5.82
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.73
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 125058858
(2S)-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide
CID 100555131
(2R)-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-propylbutanamide
CID 100549277
(2S)-N-cyclohexyl-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100533218
(2R)-2-[(4-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide
CID 100561803
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
CID 132641715
N-cyclohexyl-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 132626217
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
CID 132641716
(2R)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100534568
(2S)-N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100534944
N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 125071833
(2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 125081684

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide (CID 100534856) is (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide?
The InChIKey is PRGNDXJOIOLAGX-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H40F3N3O4S/c1-4-27(29(38)34-25-15-6-5-7-16-25)35(21-23-13-9-8-12-22(23)2)28(37)18-11-19-36(41(3,39)40)26-17-10-14-24(20-26)30(31,32)33/h8-10,12-14,17,20,25,27H,4-7,11,15-16,18-19,21H2,1-3H3,(H,34,38)/t27-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide?
(2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide has a molecular weight of 595.73 g/mol, XLogP of 5.82, 12 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-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide is sourced from PubChem (CID 100534856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).