(3R,5S)-5-(3,4-difluorophenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol

C15H12F5N3O — CID 124738521

IUPAC(3R,5S)-5-(3,4-difluorophenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
SMILESO[C@@H]1C[C@@H](c2ccc(F)c(F)c2)N(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C15H12F5N3O/c16-10-2-1-8(5-11(10)17)12-6-9(24)7-23(12)14-21-4-3-13(22-14)15(18,19)20/h1-5,9,12,24H,6-7H2/t9-,12+/m1/s1
InChIKeyQZWJRMONDGOTHV-SKDRFNHKSA-N
MW345.27 g/mol
LogP3.09
Rot. Bonds2

About (3R,5S)-5-(3,4-difluorophenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol

(3R,5S)-5-(3,4-difluorophenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol (PubChem CID 124738521) has the molecular formula C15H12F5N3O and a molecular weight of 345.27 g/mol. Its IUPAC name is (3R,5S)-5-(3,4-difluorophenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-(3,4-difluorophenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
PubChem CID124738521
Molecular FormulaC15H12F5N3O
Molecular Weight345.27 g/mol
Exact Mass345.09
IUPAC Name(3R,5S)-5-(3,4-difluorophenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
SMILESO[C@@H]1C[C@@H](c2ccc(F)c(F)c2)N(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C15H12F5N3O/c16-10-2-1-8(5-11(10)17)12-6-9(24)7-23(12)14-21-4-3-13(22-14)15(18,19)20/h1-5,9,12,24H,6-7H2/t9-,12+/m1/s1
InChIKeyQZWJRMONDGOTHV-SKDRFNHKSA-N
XLogP3.09
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,4-difluorophenyl)-1-(4,5-dimethylpyrimidin-2-yl)pyrrolidin-3-ol
CID 128975512
(3R,5R)-5-(3,4-difluorophenyl)-1-(1-methylpyrazolo[3,4-b]pyridin-4-yl)pyrrolidin-3-ol
CID 129350777
2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile
CID 100684056
(3S,5R)-5-(3-fluorophenyl)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-ol
CID 100710239
6-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile
CID 100664303
5-(3,4-difluorophenyl)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-ol
CID 128963738
5-(3,4-difluorophenyl)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-ol
CID 128963877
(3S,5R)-5-(3,4-difluorophenyl)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-ol
CID 100615084
(3S,5S)-5-(2,5-difluorophenyl)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-ol
CID 129447288
(3R,5S)-5-(2,5-difluorophenyl)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-ol
CID 129447289
(3R,5S)-5-(4-fluorophenyl)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-ol
CID 100661594
5-(3-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-ol
CID 128964251

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(3,4-difluorophenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-(3,4-difluorophenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol (CID 124738521) is (3R,5S)-5-(3,4-difluorophenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-(3,4-difluorophenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-(3,4-difluorophenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol is O[C@@H]1C[C@@H](c2ccc(F)c(F)c2)N(c2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of (3R,5S)-5-(3,4-difluorophenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The InChIKey is QZWJRMONDGOTHV-SKDRFNHKSA-N. The full InChI is InChI=1S/C15H12F5N3O/c16-10-2-1-8(5-11(10)17)12-6-9(24)7-23(12)14-21-4-3-13(22-14)15(18,19)20/h1-5,9,12,24H,6-7H2/t9-,12+/m1/s1.
What are the key properties of (3R,5S)-5-(3,4-difluorophenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
(3R,5S)-5-(3,4-difluorophenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol has a molecular weight of 345.27 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(3,4-difluorophenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 124738521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).