1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one

C25H21F8N5O4S — CID 149037493

IUPAC1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)nc(OCC(F)(F)F)n2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H21F8N5O4S/c1-13-18(27)9-20(38(13)43(40,41)17-5-2-15(26)3-6-17)21(39)7-4-16-8-19(37-23(36-16)42-12-24(28,29)30)14-10-34-22(35-11-14)25(31,32)33/h2-3,5-6,8,10-11,13,18,20H,4,7,9,12H2,1H3/t13-,18+,20-/m0/s1
InChIKeyQGXINOBKOOMHAQ-VIZZQPHQSA-N
MW639.52 g/mol
LogP4.72
Rot. Bonds9

About 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one

1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one (PubChem CID 149037493) has the molecular formula C25H21F8N5O4S and a molecular weight of 639.52 g/mol. Its IUPAC name is 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one
PubChem CID149037493
Molecular FormulaC25H21F8N5O4S
Molecular Weight639.52 g/mol
Exact Mass639.12
IUPAC Name1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)nc(OCC(F)(F)F)n2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H21F8N5O4S/c1-13-18(27)9-20(38(13)43(40,41)17-5-2-15(26)3-6-17)21(39)7-4-16-8-19(37-23(36-16)42-12-24(28,29)30)14-10-34-22(35-11-14)25(31,32)33/h2-3,5-6,8,10-11,13,18,20H,4,7,9,12H2,1H3/t13-,18+,20-/m0/s1
InChIKeyQGXINOBKOOMHAQ-VIZZQPHQSA-N
XLogP4.72
TPSA115.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.52
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one?
The IUPAC name of 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one (CID 149037493) is 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one?
The canonical SMILES for 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one is C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)nc(OCC(F)(F)F)n2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one?
The InChIKey is QGXINOBKOOMHAQ-VIZZQPHQSA-N. The full InChI is InChI=1S/C25H21F8N5O4S/c1-13-18(27)9-20(38(13)43(40,41)17-5-2-15(26)3-6-17)21(39)7-4-16-8-19(37-23(36-16)42-12-24(28,29)30)14-10-34-22(35-11-14)25(31,32)33/h2-3,5-6,8,10-11,13,18,20H,4,7,9,12H2,1H3/t13-,18+,20-/m0/s1.
What are the key properties of 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one?
1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one has a molecular weight of 639.52 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 149037493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).