[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid

C18H22F3N3O3 — CID 67137223

IUPAC[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid
SMILESCN(C(=O)CN(CC1CN(c2cccc(C(F)(F)F)c2)C1)C(=O)O)C1CC1
InChIInChI=1S/C18H22F3N3O3/c1-22(14-5-6-14)16(25)11-24(17(26)27)10-12-8-23(9-12)15-4-2-3-13(7-15)18(19,20)21/h2-4,7,12,14H,5-6,8-11H2,1H3,(H,26,27)
InChIKeyWWELRDYPJIOYQZ-UHFFFAOYSA-N
MW385.39 g/mol
LogP2.74
Rot. Bonds6

About [2-[cyclopropyl(methyl)amino]-2-oxoethyl]-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid

[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid (PubChem CID 67137223) has the molecular formula C18H22F3N3O3 and a molecular weight of 385.39 g/mol. Its IUPAC name is [2-[cyclopropyl(methyl)amino]-2-oxoethyl]-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Name[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid
PubChem CID67137223
Molecular FormulaC18H22F3N3O3
Molecular Weight385.39 g/mol
Exact Mass385.16
IUPAC Name[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid
SMILESCN(C(=O)CN(CC1CN(c2cccc(C(F)(F)F)c2)C1)C(=O)O)C1CC1
InChIInChI=1S/C18H22F3N3O3/c1-22(14-5-6-14)16(25)11-24(17(26)27)10-12-8-23(9-12)15-4-2-3-13(7-15)18(19,20)21/h2-4,7,12,14H,5-6,8-11H2,1H3,(H,26,27)
InChIKeyWWELRDYPJIOYQZ-UHFFFAOYSA-N
XLogP2.74
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-amino-2-oxoethyl)-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid
CID 67136682
[2-(cyclopropylmethylamino)-2-oxoethyl] N-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamate
CID 68574293
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840
3-ethyl-1-[3-(trifluoromethyl)phenyl]piperidine
CID 130392683
N-methyl-1-[3-(trifluoromethyl)phenyl]azetidin-3-amine
CID 117002935
N,N-dimethyl-2-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetamide
CID 95726698
1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid
CID 13035993
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
N-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31315600
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 29245901
(2R,6S)-1-ethyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 141425766
2-[1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol
CID 21096919

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl(methyl)amino]-2-oxoethyl]-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid?
The IUPAC name of [2-[cyclopropyl(methyl)amino]-2-oxoethyl]-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid (CID 67137223) is [2-[cyclopropyl(methyl)amino]-2-oxoethyl]-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid.
What is the SMILES notation for [2-[cyclopropyl(methyl)amino]-2-oxoethyl]-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid?
The canonical SMILES for [2-[cyclopropyl(methyl)amino]-2-oxoethyl]-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid is CN(C(=O)CN(CC1CN(c2cccc(C(F)(F)F)c2)C1)C(=O)O)C1CC1.
What is the InChIKey of [2-[cyclopropyl(methyl)amino]-2-oxoethyl]-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid?
The InChIKey is WWELRDYPJIOYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O3/c1-22(14-5-6-14)16(25)11-24(17(26)27)10-12-8-23(9-12)15-4-2-3-13(7-15)18(19,20)21/h2-4,7,12,14H,5-6,8-11H2,1H3,(H,26,27).
What are the key properties of [2-[cyclopropyl(methyl)amino]-2-oxoethyl]-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid?
[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid has a molecular weight of 385.39 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl(methyl)amino]-2-oxoethyl]-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid is sourced from PubChem (CID 67137223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).