(2S)-2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethylpentanamide;N-heptan-4-ylmethanesulfonamide

C29H40Cl2F4N2O3S — CID 143775919

IUPAC(2S)-2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethylpentanamide;N-heptan-4-ylmethanesulfonamide
SMILESCCCC(CCC)NS(C)(=O)=O.CCC[C@](C)(C(=O)N(C)Cc1ccc(C(F)(F)F)c(F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2F4NO.C8H19NO2S/c1-4-9-20(2,14-6-8-16(22)17(23)11-14)19(29)28(3)12-13-5-7-15(18(24)10-13)21(25,26)27;1-4-6-8(7-5-2)9-12(3,10)11/h5-8,10-11H,4,9,12H2,1-3H3;8-9H,4-7H2,1-3H3/t20-;/m0./s1
InChIKeyVBJQDNFIZWAOEA-BDQAORGHSA-N
MW643.62 g/mol
LogP8.37
Rot. Bonds12

About (2S)-2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethylpentanamide;N-heptan-4-ylmethanesulfonamide

(2S)-2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethylpentanamide;N-heptan-4-ylmethanesulfonamide (PubChem CID 143775919) has the molecular formula C29H40Cl2F4N2O3S and a molecular weight of 643.62 g/mol. Its IUPAC name is (2S)-2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethylpentanamide;N-heptan-4-ylmethanesulfonamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethylpentanamide;N-heptan-4-ylmethanesulfonamide
PubChem CID143775919
Molecular FormulaC29H40Cl2F4N2O3S
Molecular Weight643.62 g/mol
Exact Mass642.21
IUPAC Name(2S)-2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethylpentanamide;N-heptan-4-ylmethanesulfonamide
SMILESCCCC(CCC)NS(C)(=O)=O.CCC[C@](C)(C(=O)N(C)Cc1ccc(C(F)(F)F)c(F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2F4NO.C8H19NO2S/c1-4-9-20(2,14-6-8-16(22)17(23)11-14)19(29)28(3)12-13-5-7-15(18(24)10-13)21(25,26)27;1-4-6-8(7-5-2)9-12(3,10)11/h5-8,10-11H,4,9,12H2,1-3H3;8-9H,4-7H2,1-3H3/t20-;/m0./s1
InChIKeyVBJQDNFIZWAOEA-BDQAORGHSA-N
XLogP8.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.62
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanamide
CID 87088792
2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpentanamide
CID 143776014
N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)butanamide
CID 25123346
N-[(3,4-dichlorophenyl)methyl]-N,2-dimethylpentanamide
CID 112792521
(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-N,N-dimethylpyrrolidine-1-carboxamide
CID 59312412
3-amino-N-[(3,4-dichlorophenyl)methyl]-N,2,2,3-tetramethylbutanamide
CID 65269415
1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone
CID 154461097
1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-1-methylsulfonylpropan-2-yl]urea
CID 97248897
N-[(1R)-1-(4-chloro-3-hydroxyphenyl)ethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide
CID 143776033
2-(3,4-dichlorophenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;ethane;4-methylheptane;propan-2-one
CID 143775959
2-(3,4-dichlorophenyl)-N,N-diethyl-2,2-difluoroacetamide
CID 46914855
(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide
CID 59312418

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethylpentanamide;N-heptan-4-ylmethanesulfonamide?
The IUPAC name of (2S)-2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethylpentanamide;N-heptan-4-ylmethanesulfonamide (CID 143775919) is (2S)-2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethylpentanamide;N-heptan-4-ylmethanesulfonamide.
What is the SMILES notation for (2S)-2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethylpentanamide;N-heptan-4-ylmethanesulfonamide?
The canonical SMILES for (2S)-2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethylpentanamide;N-heptan-4-ylmethanesulfonamide is CCCC(CCC)NS(C)(=O)=O.CCC[C@](C)(C(=O)N(C)Cc1ccc(C(F)(F)F)c(F)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethylpentanamide;N-heptan-4-ylmethanesulfonamide?
The InChIKey is VBJQDNFIZWAOEA-BDQAORGHSA-N. The full InChI is InChI=1S/C21H21Cl2F4NO.C8H19NO2S/c1-4-9-20(2,14-6-8-16(22)17(23)11-14)19(29)28(3)12-13-5-7-15(18(24)10-13)21(25,26)27;1-4-6-8(7-5-2)9-12(3,10)11/h5-8,10-11H,4,9,12H2,1-3H3;8-9H,4-7H2,1-3H3/t20-;/m0./s1.
What are the key properties of (2S)-2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethylpentanamide;N-heptan-4-ylmethanesulfonamide?
(2S)-2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethylpentanamide;N-heptan-4-ylmethanesulfonamide has a molecular weight of 643.62 g/mol, XLogP of 8.37, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethylpentanamide;N-heptan-4-ylmethanesulfonamide is sourced from PubChem (CID 143775919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).