4-[(3R)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C35H38ClF4N5O4S — CID 167488114

IUPAC4-[(3R)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2ccc(N3CCC[C@@](CCc4ccc(Cl)c(C(F)(F)F)c4)(N(C)C)C3)cc2F)c(OC)c1
InChIInChI=1S/C35H38ClF4N5O4S/c1-43(2)34(15-12-24-6-10-29(36)28(18-24)35(38,39)40)14-5-17-44(22-34)26-8-11-32(30(37)19-26)50(46,47)45(33-13-16-41-23-42-33)21-25-7-9-27(48-3)20-31(25)49-4/h6-11,13,16,18-20,23H,5,12,14-15,17,21-22H2,1-4H3/t34-/m0/s1
InChIKeySBJGHQLDHRNPBX-UMSFTDKQSA-N
MW736.23 g/mol
LogP7.23
Rot. Bonds12

About 4-[(3R)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

4-[(3R)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 167488114) has the molecular formula C35H38ClF4N5O4S and a molecular weight of 736.23 g/mol. Its IUPAC name is 4-[(3R)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(3R)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID167488114
Molecular FormulaC35H38ClF4N5O4S
Molecular Weight736.23 g/mol
Exact Mass735.23
IUPAC Name4-[(3R)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2ccc(N3CCC[C@@](CCc4ccc(Cl)c(C(F)(F)F)c4)(N(C)C)C3)cc2F)c(OC)c1
InChIInChI=1S/C35H38ClF4N5O4S/c1-43(2)34(15-12-24-6-10-29(36)28(18-24)35(38,39)40)14-5-17-44(22-34)26-8-11-32(30(37)19-26)50(46,47)45(33-13-16-41-23-42-33)21-25-7-9-27(48-3)20-31(25)49-4/h6-11,13,16,18-20,23H,5,12,14-15,17,21-22H2,1-4H3/t34-/m0/s1
InChIKeySBJGHQLDHRNPBX-UMSFTDKQSA-N
XLogP7.23
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.23
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[(3R)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 167488114) is 4-[(3R)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(3R)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[(3R)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2ccc(N3CCC[C@@](CCc4ccc(Cl)c(C(F)(F)F)c4)(N(C)C)C3)cc2F)c(OC)c1.
What is the InChIKey of 4-[(3R)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is SBJGHQLDHRNPBX-UMSFTDKQSA-N. The full InChI is InChI=1S/C35H38ClF4N5O4S/c1-43(2)34(15-12-24-6-10-29(36)28(18-24)35(38,39)40)14-5-17-44(22-34)26-8-11-32(30(37)19-26)50(46,47)45(33-13-16-41-23-42-33)21-25-7-9-27(48-3)20-31(25)49-4/h6-11,13,16,18-20,23H,5,12,14-15,17,21-22H2,1-4H3/t34-/m0/s1.
What are the key properties of 4-[(3R)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[(3R)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 736.23 g/mol, XLogP of 7.23, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 167488114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).