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

C23H24F6N4O3S — CID 118008181

IUPAC(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(N2CCC(C(F)(F)F)CC2)c(F)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H24F6N4O3S/c24-15-1-3-18(4-2-15)37(35,36)33-13-16(25)9-21(33)22(34)31-11-17-10-20(19(26)12-30-17)32-7-5-14(6-8-32)23(27,28)29/h1-4,10,12,14,16,21H,5-9,11,13H2,(H,31,34)/t16-,21+/m1/s1
InChIKeyRFVGHGUGSAAXTQ-IERDGZPVSA-N
MW550.53 g/mol
LogP3.56
Rot. Bonds6

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

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118008181) has the molecular formula C23H24F6N4O3S and a molecular weight of 550.53 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID118008181
Molecular FormulaC23H24F6N4O3S
Molecular Weight550.53 g/mol
Exact Mass550.15
IUPAC Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(N2CCC(C(F)(F)F)CC2)c(F)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H24F6N4O3S/c24-15-1-3-18(4-2-15)37(35,36)33-13-16(25)9-21(33)22(34)31-11-17-10-20(19(26)12-30-17)32-7-5-14(6-8-32)23(27,28)29/h1-4,10,12,14,16,21H,5-9,11,13H2,(H,31,34)/t16-,21+/m1/s1
InChIKeyRFVGHGUGSAAXTQ-IERDGZPVSA-N
XLogP3.56
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.53
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 118008181) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(N2CCC(C(F)(F)F)CC2)c(F)cn1)[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-[[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is RFVGHGUGSAAXTQ-IERDGZPVSA-N. The full InChI is InChI=1S/C23H24F6N4O3S/c24-15-1-3-18(4-2-15)37(35,36)33-13-16(25)9-21(33)22(34)31-11-17-10-20(19(26)12-30-17)32-7-5-14(6-8-32)23(27,28)29/h1-4,10,12,14,16,21H,5-9,11,13H2,(H,31,34)/t16-,21+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 550.53 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118008181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).