(1-benzhydrylazetidin-3-yl) 2-[4-(trifluoromethoxy)phenyl]acetate

C25H22F3NO3 — CID 160942507

IUPAC(1-benzhydrylazetidin-3-yl) 2-[4-(trifluoromethoxy)phenyl]acetate
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)OC1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C25H22F3NO3/c26-25(27,28)32-21-13-11-18(12-14-21)15-23(30)31-22-16-29(17-22)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,22,24H,15-17H2
InChIKeySURLKYGSMDNVHM-UHFFFAOYSA-N
MW441.45 g/mol
LogP5.14
Rot. Bonds7

About (1-benzhydrylazetidin-3-yl) 2-[4-(trifluoromethoxy)phenyl]acetate

(1-benzhydrylazetidin-3-yl) 2-[4-(trifluoromethoxy)phenyl]acetate (PubChem CID 160942507) has the molecular formula C25H22F3NO3 and a molecular weight of 441.45 g/mol. Its IUPAC name is (1-benzhydrylazetidin-3-yl) 2-[4-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Name(1-benzhydrylazetidin-3-yl) 2-[4-(trifluoromethoxy)phenyl]acetate
PubChem CID160942507
Molecular FormulaC25H22F3NO3
Molecular Weight441.45 g/mol
Exact Mass441.16
IUPAC Name(1-benzhydrylazetidin-3-yl) 2-[4-(trifluoromethoxy)phenyl]acetate
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)OC1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C25H22F3NO3/c26-25(27,28)32-21-13-11-18(12-14-21)15-23(30)31-22-16-29(17-22)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,22,24H,15-17H2
InChIKeySURLKYGSMDNVHM-UHFFFAOYSA-N
XLogP5.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-amino-3-(1-benzhydrylazetidin-3-yl)oxy-3-oxopropylidene]-methylazanium
CID 163486748
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;hydrochloride
CID 120749619
4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 2822264
(1-benzhydrylazetidin-3-yl) N-(2-methylpropyl)carbamate
CID 90844894
5-(1-benzhydrylazetidin-3-yl)oxycarbonylpyridine-3-carboxylic acid
CID 141173413
2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 16790000
cyclopropyl 2-phenylacetate
CID 135066962
1-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 62620228
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 4576253
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 120737654
2-(1-acetylpiperidin-4-yl)-1-[2-fluoro-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 142220126

Frequently Asked Questions

What is the IUPAC name of (1-benzhydrylazetidin-3-yl) 2-[4-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of (1-benzhydrylazetidin-3-yl) 2-[4-(trifluoromethoxy)phenyl]acetate (CID 160942507) is (1-benzhydrylazetidin-3-yl) 2-[4-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for (1-benzhydrylazetidin-3-yl) 2-[4-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for (1-benzhydrylazetidin-3-yl) 2-[4-(trifluoromethoxy)phenyl]acetate is O=C(Cc1ccc(OC(F)(F)F)cc1)OC1CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (1-benzhydrylazetidin-3-yl) 2-[4-(trifluoromethoxy)phenyl]acetate?
The InChIKey is SURLKYGSMDNVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO3/c26-25(27,28)32-21-13-11-18(12-14-21)15-23(30)31-22-16-29(17-22)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,22,24H,15-17H2.
What are the key properties of (1-benzhydrylazetidin-3-yl) 2-[4-(trifluoromethoxy)phenyl]acetate?
(1-benzhydrylazetidin-3-yl) 2-[4-(trifluoromethoxy)phenyl]acetate has a molecular weight of 441.45 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzhydrylazetidin-3-yl) 2-[4-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 160942507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).