1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]propan-1-one

C26H24F4N2O4S — CID 152851287

IUPAC1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]propan-1-one
SMILESO=C(CCc1cccc(OCc2ccnc(C(F)(F)F)c2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H24F4N2O4S/c27-20-7-9-22(10-8-20)37(34,35)32-14-2-5-23(32)24(33)11-6-18-3-1-4-21(15-18)36-17-19-12-13-31-25(16-19)26(28,29)30/h1,3-4,7-10,12-13,15-16,23H,2,5-6,11,14,17H2/t23-/m0/s1
InChIKeyTVKNXCQJKKPXHN-QHCPKHFHSA-N
MW536.55 g/mol
LogP5.17
Rot. Bonds9

About 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]propan-1-one

1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]propan-1-one (PubChem CID 152851287) has the molecular formula C26H24F4N2O4S and a molecular weight of 536.55 g/mol. Its IUPAC name is 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]propan-1-one
PubChem CID152851287
Molecular FormulaC26H24F4N2O4S
Molecular Weight536.55 g/mol
Exact Mass536.14
IUPAC Name1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]propan-1-one
SMILESO=C(CCc1cccc(OCc2ccnc(C(F)(F)F)c2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H24F4N2O4S/c27-20-7-9-22(10-8-20)37(34,35)32-14-2-5-23(32)24(33)11-6-18-3-1-4-21(15-18)36-17-19-12-13-31-25(16-19)26(28,29)30/h1,3-4,7-10,12-13,15-16,23H,2,5-6,11,14,17H2/t23-/m0/s1
InChIKeyTVKNXCQJKKPXHN-QHCPKHFHSA-N
XLogP5.17
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]propan-1-one?
The IUPAC name of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]propan-1-one (CID 152851287) is 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]propan-1-one is O=C(CCc1cccc(OCc2ccnc(C(F)(F)F)c2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]propan-1-one?
The InChIKey is TVKNXCQJKKPXHN-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24F4N2O4S/c27-20-7-9-22(10-8-20)37(34,35)32-14-2-5-23(32)24(33)11-6-18-3-1-4-21(15-18)36-17-19-12-13-31-25(16-19)26(28,29)30/h1,3-4,7-10,12-13,15-16,23H,2,5-6,11,14,17H2/t23-/m0/s1.
What are the key properties of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]propan-1-one?
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]propan-1-one has a molecular weight of 536.55 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]propan-1-one is sourced from PubChem (CID 152851287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).