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

C26H28ClF4N5O2S — CID 167488125

IUPAC4-[(3R)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@]1(CCc2ccc(Cl)c(C(F)(F)F)c2)CCCN(c2ccc(S(=O)(=O)Nc3ccncn3)c(F)c2)C1
InChIInChI=1S/C26H28ClF4N5O2S/c1-35(2)25(11-8-18-4-6-21(27)20(14-18)26(29,30)31)10-3-13-36(16-25)19-5-7-23(22(28)15-19)39(37,38)34-24-9-12-32-17-33-24/h4-7,9,12,14-15,17H,3,8,10-11,13,16H2,1-2H3,(H,32,33,34)/t25-/m0/s1
InChIKeyISXXLXNLHAWQPP-VWLOTQADSA-N
MW586.06 g/mol
LogP5.62
Rot. Bonds8

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

4-[(3R)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 167488125) has the molecular formula C26H28ClF4N5O2S and a molecular weight of 586.06 g/mol. Its IUPAC name is 4-[(3R)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(3R)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID167488125
Molecular FormulaC26H28ClF4N5O2S
Molecular Weight586.06 g/mol
Exact Mass585.16
IUPAC Name4-[(3R)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@]1(CCc2ccc(Cl)c(C(F)(F)F)c2)CCCN(c2ccc(S(=O)(=O)Nc3ccncn3)c(F)c2)C1
InChIInChI=1S/C26H28ClF4N5O2S/c1-35(2)25(11-8-18-4-6-21(27)20(14-18)26(29,30)31)10-3-13-36(16-25)19-5-7-23(22(28)15-19)39(37,38)34-24-9-12-32-17-33-24/h4-7,9,12,14-15,17H,3,8,10-11,13,16H2,1-2H3,(H,32,33,34)/t25-/m0/s1
InChIKeyISXXLXNLHAWQPP-VWLOTQADSA-N
XLogP5.62
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.06
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-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]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 167488125) is 4-[(3R)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-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]-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]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@]1(CCc2ccc(Cl)c(C(F)(F)F)c2)CCCN(c2ccc(S(=O)(=O)Nc3ccncn3)c(F)c2)C1.
What is the InChIKey of 4-[(3R)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is ISXXLXNLHAWQPP-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28ClF4N5O2S/c1-35(2)25(11-8-18-4-6-21(27)20(14-18)26(29,30)31)10-3-13-36(16-25)19-5-7-23(22(28)15-19)39(37,38)34-24-9-12-32-17-33-24/h4-7,9,12,14-15,17H,3,8,10-11,13,16H2,1-2H3,(H,32,33,34)/t25-/m0/s1.
What are the key properties of 4-[(3R)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[(3R)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 586.06 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 167488125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).