N-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-3-(trifluoromethyl)benzamide

C12H12F3N3O2 — CID 54233560

IUPACN-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESNC[C@H]1NC(=O)[C@H]1NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3O2/c13-12(14,15)7-3-1-2-6(4-7)10(19)18-9-8(5-16)17-11(9)20/h1-4,8-9H,5,16H2,(H,17,20)(H,18,19)/t8-,9+/m1/s1
InChIKeyQKYQKKQIQIYFKQ-BDAKNGLRSA-N
MW287.24 g/mol
LogP0.26
Rot. Bonds3

About N-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-3-(trifluoromethyl)benzamide

N-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 54233560) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is N-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID54233560
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC NameN-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESNC[C@H]1NC(=O)[C@H]1NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3O2/c13-12(14,15)7-3-1-2-6(4-7)10(19)18-9-8(5-16)17-11(9)20/h1-4,8-9H,5,16H2,(H,17,20)(H,18,19)/t8-,9+/m1/s1
InChIKeyQKYQKKQIQIYFKQ-BDAKNGLRSA-N
XLogP0.26
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-aminocyclohexyl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 119478233
N-[2-(hydroxymethyl)cyclopentyl]-3-(trifluoromethyl)benzamide
CID 103751525
N-(3-amino-2,2-dimethylcyclobutyl)-3-(trifluoromethyl)benzamide
CID 114632488
N-(2-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide
CID 106995588
N-[(4R)-2-oxoazepan-4-yl]-3-(trifluoromethyl)benzamide
CID 18648125
N-[2-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59556091
3-[[3-(trifluoromethyl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 66030146
N-[2-(azetidin-3-ylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 66750350
N-(2-aminoethyl)-3-(trifluoromethyl)benzamide;propan-1-amine
CID 142510750
3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxamide
CID 136525672
N-(2-methylpiperidin-3-yl)-3-(trifluoromethyl)benzamide
CID 79041877
N-(3-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide
CID 79886276

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-3-(trifluoromethyl)benzamide (CID 54233560) is N-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-3-(trifluoromethyl)benzamide is NC[C@H]1NC(=O)[C@H]1NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is QKYQKKQIQIYFKQ-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c13-12(14,15)7-3-1-2-6(4-7)10(19)18-9-8(5-16)17-11(9)20/h1-4,8-9H,5,16H2,(H,17,20)(H,18,19)/t8-,9+/m1/s1.
What are the key properties of N-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-3-(trifluoromethyl)benzamide?
N-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 287.24 g/mol, XLogP of 0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 54233560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).