[4-fluoro-2-(trifluoromethyl)phenyl]-[(3S)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone

C16H15F4N3O — CID 124571570

IUPAC[4-fluoro-2-(trifluoromethyl)phenyl]-[(3S)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCn1cc([C@@H]2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)C2)cn1
InChIInChI=1S/C16H15F4N3O/c1-22-8-11(7-21-22)10-4-5-23(9-10)15(24)13-3-2-12(17)6-14(13)16(18,19)20/h2-3,6-8,10H,4-5,9H2,1H3/t10-/m1/s1
InChIKeyWMMHGXJPMCMMSV-SNVBAGLBSA-N
MW341.31 g/mol
LogP3.21
Rot. Bonds2

About [4-fluoro-2-(trifluoromethyl)phenyl]-[(3S)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone

[4-fluoro-2-(trifluoromethyl)phenyl]-[(3S)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 124571570) has the molecular formula C16H15F4N3O and a molecular weight of 341.31 g/mol. Its IUPAC name is [4-fluoro-2-(trifluoromethyl)phenyl]-[(3S)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-fluoro-2-(trifluoromethyl)phenyl]-[(3S)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID124571570
Molecular FormulaC16H15F4N3O
Molecular Weight341.31 g/mol
Exact Mass341.12
IUPAC Name[4-fluoro-2-(trifluoromethyl)phenyl]-[(3S)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCn1cc([C@@H]2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)C2)cn1
InChIInChI=1S/C16H15F4N3O/c1-22-8-11(7-21-22)10-4-5-23(9-10)15(24)13-3-2-12(17)6-14(13)16(18,19)20/h2-3,6-8,10H,4-5,9H2,1H3/t10-/m1/s1
InChIKeyWMMHGXJPMCMMSV-SNVBAGLBSA-N
XLogP3.21
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(trifluoromethyl)phenyl]-[(3S)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-fluoro-2-(trifluoromethyl)phenyl]-[(3S)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone (CID 124571570) is [4-fluoro-2-(trifluoromethyl)phenyl]-[(3S)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-fluoro-2-(trifluoromethyl)phenyl]-[(3S)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-fluoro-2-(trifluoromethyl)phenyl]-[(3S)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone is Cn1cc([C@@H]2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)C2)cn1.
What is the InChIKey of [4-fluoro-2-(trifluoromethyl)phenyl]-[(3S)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is WMMHGXJPMCMMSV-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H15F4N3O/c1-22-8-11(7-21-22)10-4-5-23(9-10)15(24)13-3-2-12(17)6-14(13)16(18,19)20/h2-3,6-8,10H,4-5,9H2,1H3/t10-/m1/s1.
What are the key properties of [4-fluoro-2-(trifluoromethyl)phenyl]-[(3S)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone?
[4-fluoro-2-(trifluoromethyl)phenyl]-[(3S)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 341.31 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(trifluoromethyl)phenyl]-[(3S)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124571570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).