4-[(3R)-3-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide

C26H27ClF5N5O2S — CID 167488248

IUPAC4-[(3R)-3-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@]1(CCc2cccc(C(F)(F)F)c2Cl)CCCN(c2cc(F)c(S(=O)(=O)Nc3ccncn3)c(F)c2)C1
InChIInChI=1S/C26H27ClF5N5O2S/c1-36(2)25(10-7-17-5-3-6-19(23(17)27)26(30,31)32)9-4-12-37(15-25)18-13-20(28)24(21(29)14-18)40(38,39)35-22-8-11-33-16-34-22/h3,5-6,8,11,13-14,16H,4,7,9-10,12,15H2,1-2H3,(H,33,34,35)/t25-/m0/s1
InChIKeyWPNIWMRFWAXKEH-VWLOTQADSA-N
MW604.05 g/mol
LogP5.76
Rot. Bonds8

About 4-[(3R)-3-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide

4-[(3R)-3-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 167488248) has the molecular formula C26H27ClF5N5O2S and a molecular weight of 604.05 g/mol. Its IUPAC name is 4-[(3R)-3-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(3R)-3-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID167488248
Molecular FormulaC26H27ClF5N5O2S
Molecular Weight604.05 g/mol
Exact Mass603.15
IUPAC Name4-[(3R)-3-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@]1(CCc2cccc(C(F)(F)F)c2Cl)CCCN(c2cc(F)c(S(=O)(=O)Nc3ccncn3)c(F)c2)C1
InChIInChI=1S/C26H27ClF5N5O2S/c1-36(2)25(10-7-17-5-3-6-19(23(17)27)26(30,31)32)9-4-12-37(15-25)18-13-20(28)24(21(29)14-18)40(38,39)35-22-8-11-33-16-34-22/h3,5-6,8,11,13-14,16H,4,7,9-10,12,15H2,1-2H3,(H,33,34,35)/t25-/m0/s1
InChIKeyWPNIWMRFWAXKEH-VWLOTQADSA-N
XLogP5.76
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.05
LogP ≤ 55.76
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-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[(3R)-3-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 167488248) is 4-[(3R)-3-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(3R)-3-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[(3R)-3-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@]1(CCc2cccc(C(F)(F)F)c2Cl)CCCN(c2cc(F)c(S(=O)(=O)Nc3ccncn3)c(F)c2)C1.
What is the InChIKey of 4-[(3R)-3-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is WPNIWMRFWAXKEH-VWLOTQADSA-N. The full InChI is InChI=1S/C26H27ClF5N5O2S/c1-36(2)25(10-7-17-5-3-6-19(23(17)27)26(30,31)32)9-4-12-37(15-25)18-13-20(28)24(21(29)14-18)40(38,39)35-22-8-11-33-16-34-22/h3,5-6,8,11,13-14,16H,4,7,9-10,12,15H2,1-2H3,(H,33,34,35)/t25-/m0/s1.
What are the key properties of 4-[(3R)-3-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[(3R)-3-[2-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 604.05 g/mol, XLogP of 5.76, 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-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 167488248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).