N-[2-(1-benzhydrylazetidin-3-yl)-2-cyanoethyl]-2,2,2-trifluoroacetamide

C21H20F3N3O — CID 87890210

IUPACN-[2-(1-benzhydrylazetidin-3-yl)-2-cyanoethyl]-2,2,2-trifluoroacetamide
SMILESN#CC(CNC(=O)C(F)(F)F)C1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C21H20F3N3O/c22-21(23,24)20(28)26-12-17(11-25)18-13-27(14-18)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-19H,12-14H2,(H,26,28)
InChIKeyHESGHTORNCILMK-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.53
Rot. Bonds6

About N-[2-(1-benzhydrylazetidin-3-yl)-2-cyanoethyl]-2,2,2-trifluoroacetamide

N-[2-(1-benzhydrylazetidin-3-yl)-2-cyanoethyl]-2,2,2-trifluoroacetamide (PubChem CID 87890210) has the molecular formula C21H20F3N3O and a molecular weight of 387.41 g/mol. Its IUPAC name is N-[2-(1-benzhydrylazetidin-3-yl)-2-cyanoethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(1-benzhydrylazetidin-3-yl)-2-cyanoethyl]-2,2,2-trifluoroacetamide
PubChem CID87890210
Molecular FormulaC21H20F3N3O
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC NameN-[2-(1-benzhydrylazetidin-3-yl)-2-cyanoethyl]-2,2,2-trifluoroacetamide
SMILESN#CC(CNC(=O)C(F)(F)F)C1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C21H20F3N3O/c22-21(23,24)20(28)26-12-17(11-25)18-13-27(14-18)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-19H,12-14H2,(H,26,28)
InChIKeyHESGHTORNCILMK-UHFFFAOYSA-N
XLogP3.53
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(azetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide;N-[1-(1-benzhydrylazetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide
CID 158329464
N-(2,2-diphenylethyl)-2,2,2-trifluoroacetamide
CID 59644379
2,2,2-trifluoro-N-(2-hydroxy-2-phenylethyl)acetamide
CID 11117946
(3R)-3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 96582816
2,2,2-trifluoro-N-(3-hydroxy-3-phenylpropyl)acetamide
CID 76624652
(1-benzhydrylazetidin-3-yl) N-(2-methylpropyl)carbamate
CID 90844894
1-benzhydryl-N-(2,2-difluoroethyl)azetidin-3-amine
CID 155893038
(2S)-4-(4-benzhydrylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile
CID 7689327
2,2,2-trifluoro-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 15653812
(3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol
CID 10568359
2,2,2-trifluoro-N-[(2R,3R)-3-hydroxy-2-naphthalen-2-yl-3-phenylpropyl]acetamide
CID 118675704
5-fluoro-4,4-bis(fluoromethyl)-3-oxo-2-phenylpentanenitrile
CID 91417540

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzhydrylazetidin-3-yl)-2-cyanoethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(1-benzhydrylazetidin-3-yl)-2-cyanoethyl]-2,2,2-trifluoroacetamide (CID 87890210) is N-[2-(1-benzhydrylazetidin-3-yl)-2-cyanoethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(1-benzhydrylazetidin-3-yl)-2-cyanoethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(1-benzhydrylazetidin-3-yl)-2-cyanoethyl]-2,2,2-trifluoroacetamide is N#CC(CNC(=O)C(F)(F)F)C1CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of N-[2-(1-benzhydrylazetidin-3-yl)-2-cyanoethyl]-2,2,2-trifluoroacetamide?
The InChIKey is HESGHTORNCILMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O/c22-21(23,24)20(28)26-12-17(11-25)18-13-27(14-18)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-19H,12-14H2,(H,26,28).
What are the key properties of N-[2-(1-benzhydrylazetidin-3-yl)-2-cyanoethyl]-2,2,2-trifluoroacetamide?
N-[2-(1-benzhydrylazetidin-3-yl)-2-cyanoethyl]-2,2,2-trifluoroacetamide has a molecular weight of 387.41 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzhydrylazetidin-3-yl)-2-cyanoethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87890210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).