[2-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone

C15H14F4N4O — CID 120949588

IUPAC[2-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1F)N1CCC[C@H]1Cn1ccnn1
InChIInChI=1S/C15H14F4N4O/c16-13-11(4-1-5-12(13)15(17,18)19)14(24)23-7-2-3-10(23)9-22-8-6-20-21-22/h1,4-6,8,10H,2-3,7,9H2/t10-/m0/s1
InChIKeyRNASFQGUBFYCIB-JTQLQIEISA-N
MW342.30 g/mol
LogP2.74
Rot. Bonds3

About [2-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone

[2-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 120949588) has the molecular formula C15H14F4N4O and a molecular weight of 342.30 g/mol. Its IUPAC name is [2-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID120949588
Molecular FormulaC15H14F4N4O
Molecular Weight342.30 g/mol
Exact Mass342.11
IUPAC Name[2-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1F)N1CCC[C@H]1Cn1ccnn1
InChIInChI=1S/C15H14F4N4O/c16-13-11(4-1-5-12(13)15(17,18)19)14(24)23-7-2-3-10(23)9-22-8-6-20-21-22/h1,4-6,8,10H,2-3,7,9H2/t10-/m0/s1
InChIKeyRNASFQGUBFYCIB-JTQLQIEISA-N
XLogP2.74
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81486354
[2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 86780064
[2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 18711890
[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949557
(3-chloro-4-pyridinyl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949710
[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 99856614
1-[2-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxamide
CID 79884124
(5-cyclopropyl-1H-pyrazol-4-yl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949596
[2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylazepan-1-yl)methanone
CID 79883942
(5-chloro-2-pyridinyl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949586
[2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119597192
1-benzofuran-2-yl-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949540

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 120949588) is [2-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1cccc(C(F)(F)F)c1F)N1CCC[C@H]1Cn1ccnn1.
What is the InChIKey of [2-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is RNASFQGUBFYCIB-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14F4N4O/c16-13-11(4-1-5-12(13)15(17,18)19)14(24)23-7-2-3-10(23)9-22-8-6-20-21-22/h1,4-6,8,10H,2-3,7,9H2/t10-/m0/s1.
What are the key properties of [2-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
[2-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 342.30 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 120949588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).