(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide

C24H25F6N3O3S — CID 118008278

IUPAC(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(F)cc(C2CCC(C(F)(F)F)CN2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H25F6N3O3S/c25-17-2-4-20(5-3-17)37(35,36)33-13-19(27)10-22(33)23(34)32-11-14-7-15(9-18(26)8-14)21-6-1-16(12-31-21)24(28,29)30/h2-5,7-9,16,19,21-22,31H,1,6,10-13H2,(H,32,34)/t16?,19-,21?,22+/m1/s1
InChIKeyQACBGXXAWHQEGV-CYGMFBECSA-N
MW549.54 g/mol
LogP3.99
Rot. Bonds6

About (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118008278) has the molecular formula C24H25F6N3O3S and a molecular weight of 549.54 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID118008278
Molecular FormulaC24H25F6N3O3S
Molecular Weight549.54 g/mol
Exact Mass549.15
IUPAC Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(F)cc(C2CCC(C(F)(F)F)CN2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H25F6N3O3S/c25-17-2-4-20(5-3-17)37(35,36)33-13-19(27)10-22(33)23(34)32-11-14-7-15(9-18(26)8-14)21-6-1-16(12-31-21)24(28,29)30/h2-5,7-9,16,19,21-22,31H,1,6,10-13H2,(H,32,34)/t16?,19-,21?,22+/m1/s1
InChIKeyQACBGXXAWHQEGV-CYGMFBECSA-N
XLogP3.99
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.54
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 118008278) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(F)cc(C2CCC(C(F)(F)F)CN2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is QACBGXXAWHQEGV-CYGMFBECSA-N. The full InChI is InChI=1S/C24H25F6N3O3S/c25-17-2-4-20(5-3-17)37(35,36)33-13-19(27)10-22(33)23(34)32-11-14-7-15(9-18(26)8-14)21-6-1-16(12-31-21)24(28,29)30/h2-5,7-9,16,19,21-22,31H,1,6,10-13H2,(H,32,34)/t16?,19-,21?,22+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 549.54 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118008278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).