[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone

C19H20F4N4O2 — CID 170636429

IUPAC[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC(OCc2ccc(C(F)(F)F)cc2F)C1)N1CCC(c2ccn[nH]2)C1
InChIInChI=1S/C19H20F4N4O2/c20-16-7-14(19(21,22)23)2-1-13(16)11-29-15-9-27(10-15)18(28)26-6-4-12(8-26)17-3-5-24-25-17/h1-3,5,7,12,15H,4,6,8-11H2,(H,24,25)
InChIKeyDVANSNVOKBWBOB-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.38
Rot. Bonds4

About [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone

[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 170636429) has the molecular formula C19H20F4N4O2 and a molecular weight of 412.39 g/mol. Its IUPAC name is [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID170636429
Molecular FormulaC19H20F4N4O2
Molecular Weight412.39 g/mol
Exact Mass412.15
IUPAC Name[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC(OCc2ccc(C(F)(F)F)cc2F)C1)N1CCC(c2ccn[nH]2)C1
InChIInChI=1S/C19H20F4N4O2/c20-16-7-14(19(21,22)23)2-1-13(16)11-29-15-9-27(10-15)18(28)26-6-4-12(8-26)17-3-5-24-25-17/h1-3,5,7,12,15H,4,6,8-11H2,(H,24,25)
InChIKeyDVANSNVOKBWBOB-UHFFFAOYSA-N
XLogP3.38
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone
CID 159059374
(4aS,8aR)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;molecular hydrogen
CID 153403725
3-[1-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]pyrrolidin-3-yl]-1,3-oxazolidin-2-one
CID 175975345
(4aS,8aR)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-1,2,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-3-one
CID 159134345
3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid
CID 131964994
N-[1-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]azetidin-3-yl]acetamide
CID 175974890
(4aR,8aS)-6-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146386924
tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane
CID 166100948
[3-[(2-fluoro-4-methylsulfonylphenyl)methoxy]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975100
1-(cyclobutyloxymethyl)-2-fluoro-4-(trifluoromethyl)benzene
CID 155024076
[4-[(4-chloro-2-fluorophenoxy)methyl]piperidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636346
(4aR,8aS)-6-[3-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 160599739

Frequently Asked Questions

What is the IUPAC name of [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone (CID 170636429) is [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone is O=C(N1CC(OCc2ccc(C(F)(F)F)cc2F)C1)N1CCC(c2ccn[nH]2)C1.
What is the InChIKey of [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is DVANSNVOKBWBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N4O2/c20-16-7-14(19(21,22)23)2-1-13(16)11-29-15-9-27(10-15)18(28)26-6-4-12(8-26)17-3-5-24-25-17/h1-3,5,7,12,15H,4,6,8-11H2,(H,24,25).
What are the key properties of [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 412.39 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 170636429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).