N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide

C28H34Cl2F3N3O4S — CID 132641716

IUPACN-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C28H34Cl2F3N3O4S/c1-3-25(27(38)34-21-9-4-5-10-21)35(18-19-13-14-23(29)24(30)16-19)26(37)12-7-15-36(41(2,39)40)22-11-6-8-20(17-22)28(31,32)33/h6,8,11,13-14,16-17,21,25H,3-5,7,9-10,12,15,18H2,1-2H3,(H,34,38)
InChIKeyGCIJAQZWSGWFBA-UHFFFAOYSA-N
MW636.56 g/mol
LogP6.42
Rot. Bonds12

About N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide

N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide (PubChem CID 132641716) has the molecular formula C28H34Cl2F3N3O4S and a molecular weight of 636.56 g/mol. Its IUPAC name is N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
PubChem CID132641716
Molecular FormulaC28H34Cl2F3N3O4S
Molecular Weight636.56 g/mol
Exact Mass635.16
IUPAC NameN-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C28H34Cl2F3N3O4S/c1-3-25(27(38)34-21-9-4-5-10-21)35(18-19-13-14-23(29)24(30)16-19)26(37)12-7-15-36(41(2,39)40)22-11-6-8-20(17-22)28(31,32)33/h6,8,11,13-14,16-17,21,25H,3-5,7,9-10,12,15,18H2,1-2H3,(H,34,38)
InChIKeyGCIJAQZWSGWFBA-UHFFFAOYSA-N
XLogP6.42
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.56
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(2S)-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide
CID 100555131
(2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
CID 100534856
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 100590047
N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 132693086
N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 133248137
N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 100503412
N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 100599756
N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 125087538
2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132638652
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132637842

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide?
The IUPAC name of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide (CID 132641716) is N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide.
What is the SMILES notation for N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide?
The canonical SMILES for N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide?
The InChIKey is GCIJAQZWSGWFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2F3N3O4S/c1-3-25(27(38)34-21-9-4-5-10-21)35(18-19-13-14-23(29)24(30)16-19)26(37)12-7-15-36(41(2,39)40)22-11-6-8-20(17-22)28(31,32)33/h6,8,11,13-14,16-17,21,25H,3-5,7,9-10,12,15,18H2,1-2H3,(H,34,38).
What are the key properties of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide?
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide has a molecular weight of 636.56 g/mol, XLogP of 6.42, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide is sourced from PubChem (CID 132641716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).