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

C20H22F4N4O2 — CID 170636495

IUPAC[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methanone
SMILESCn1nccc1C1CCN(C(=O)N2CC(OCc3ccc(C(F)(F)F)cc3F)C2)C1
InChIInChI=1S/C20H22F4N4O2/c1-26-18(4-6-25-26)13-5-7-27(9-13)19(29)28-10-16(11-28)30-12-14-2-3-15(8-17(14)21)20(22,23)24/h2-4,6,8,13,16H,5,7,9-12H2,1H3
InChIKeyMRUFQEVZPJJCRW-UHFFFAOYSA-N
MW426.41 g/mol
LogP3.39
Rot. Bonds4

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

[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 170636495) has the molecular formula C20H22F4N4O2 and a molecular weight of 426.41 g/mol. Its IUPAC name is [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methanone
PubChem CID170636495
Molecular FormulaC20H22F4N4O2
Molecular Weight426.41 g/mol
Exact Mass426.17
IUPAC Name[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methanone
SMILESCn1nccc1C1CCN(C(=O)N2CC(OCc3ccc(C(F)(F)F)cc3F)C2)C1
InChIInChI=1S/C20H22F4N4O2/c1-26-18(4-6-25-26)13-5-7-27(9-13)19(29)28-10-16(11-28)30-12-14-2-3-15(8-17(14)21)20(22,23)24/h2-4,6,8,13,16H,5,7,9-12H2,1H3
InChIKeyMRUFQEVZPJJCRW-UHFFFAOYSA-N
XLogP3.39
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methanone (CID 170636495) is [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methanone is Cn1nccc1C1CCN(C(=O)N2CC(OCc3ccc(C(F)(F)F)cc3F)C2)C1.
What is the InChIKey of [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is MRUFQEVZPJJCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N4O2/c1-26-18(4-6-25-26)13-5-7-27(9-13)19(29)28-10-16(11-28)30-12-14-2-3-15(8-17(14)21)20(22,23)24/h2-4,6,8,13,16H,5,7,9-12H2,1H3.
What are the key properties of [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methanone?
[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 426.41 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 170636495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).