[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-4-yl)phenyl]methanone

C20H18F2N4O — CID 166621585

IUPAC[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1cnnc1)N1CCC(Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C20H18F2N4O/c21-16-8-15(9-17(22)10-16)7-14-5-6-25(11-14)20(27)18-3-1-2-4-19(18)26-12-23-24-13-26/h1-4,8-10,12-14H,5-7,11H2
InChIKeyOSALFIUWBHCWTC-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.25
Rot. Bonds4

About [3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-4-yl)phenyl]methanone

[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 166621585) has the molecular formula C20H18F2N4O and a molecular weight of 368.39 g/mol. Its IUPAC name is [3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID166621585
Molecular FormulaC20H18F2N4O
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1cnnc1)N1CCC(Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C20H18F2N4O/c21-16-8-15(9-17(22)10-16)7-14-5-6-25(11-14)20(27)18-3-1-2-4-19(18)26-12-23-24-13-26/h1-4,8-10,12-14H,5-7,11H2
InChIKeyOSALFIUWBHCWTC-UHFFFAOYSA-N
XLogP3.25
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(3,5-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 166615901
[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 97201397
[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 72901658
(2-amino-1,3-benzothiazol-7-yl)-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]methanone;formic acid
CID 171325724
[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 70786561
[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 80667822
[3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 122139592
[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-(2-morpholin-4-ylphenyl)methanone
CID 166621358
2-[2-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 120691991
1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 166623282
3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid
CID 120691977
(1-aminocyclobutyl)-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 171712189

Frequently Asked Questions

What is the IUPAC name of [3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of [3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-4-yl)phenyl]methanone (CID 166621585) is [3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-4-yl)phenyl]methanone is O=C(c1ccccc1-n1cnnc1)N1CCC(Cc2cc(F)cc(F)c2)C1.
What is the InChIKey of [3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is OSALFIUWBHCWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O/c21-16-8-15(9-17(22)10-16)7-14-5-6-25(11-14)20(27)18-3-1-2-4-19(18)26-12-23-24-13-26/h1-4,8-10,12-14H,5-7,11H2.
What are the key properties of [3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-4-yl)phenyl]methanone?
[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 368.39 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 166621585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).