N-(2,2-dimethylpropyl)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]azetidine-3-carboxamide

C25H31F3N2O — CID 176930568

IUPACN-(2,2-dimethylpropyl)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]azetidine-3-carboxamide
SMILESCC(C)(C)CNC(=O)C1CN(Cc2ccc(CCc3cccc(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C25H31F3N2O/c1-24(2,3)17-29-23(31)21-15-30(16-21)14-20-11-8-18(9-12-20)7-10-19-5-4-6-22(13-19)25(26,27)28/h4-6,8-9,11-13,21H,7,10,14-17H2,1-3H3,(H,29,31)
InChIKeyNOWUMVXMERFOJQ-UHFFFAOYSA-N
MW432.53 g/mol
LogP5.08
Rot. Bonds7

About N-(2,2-dimethylpropyl)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]azetidine-3-carboxamide

N-(2,2-dimethylpropyl)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]azetidine-3-carboxamide (PubChem CID 176930568) has the molecular formula C25H31F3N2O and a molecular weight of 432.53 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]azetidine-3-carboxamide
PubChem CID176930568
Molecular FormulaC25H31F3N2O
Molecular Weight432.53 g/mol
Exact Mass432.24
IUPAC NameN-(2,2-dimethylpropyl)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]azetidine-3-carboxamide
SMILESCC(C)(C)CNC(=O)C1CN(Cc2ccc(CCc3cccc(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C25H31F3N2O/c1-24(2,3)17-29-23(31)21-15-30(16-21)14-20-11-8-18(9-12-20)7-10-19-5-4-6-22(13-19)25(26,27)28/h4-6,8-9,11-13,21H,7,10,14-17H2,1-3H3,(H,29,31)
InChIKeyNOWUMVXMERFOJQ-UHFFFAOYSA-N
XLogP5.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(2,2-dimethylpropyl)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]azetidine-3-carboxamide with MolForge

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Related Compounds

N-(cyclopropylmethyl)-N-methyl-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]azetidine-3-carboxamide
CID 176930854
(6R)-N,1-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide
CID 125012077
1-benzyl-N-(2,2-dimethylpropyl)piperidine-4-carboxamide
CID 141383860
N-(2-amino-2-methylpropyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 119627320
(3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide
CID 176929976
2,2-dimethyl-3-[[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid
CID 119249849
(3R)-1-[(4-chlorophenyl)methyl]-N-(2,2-dimethylpropyl)piperidine-3-carboxamide
CID 100777778
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 24904811
1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930273
1-[[3-(trifluoromethyl)phenyl]methyl]azetidine-3-thiol
CID 86226767
N-methyl-1-[[5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]methyl]azetidine-3-carboxamide
CID 176930423
N-[(4-methylphenyl)methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 46489423

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]azetidine-3-carboxamide?
The IUPAC name of N-(2,2-dimethylpropyl)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]azetidine-3-carboxamide (CID 176930568) is N-(2,2-dimethylpropyl)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]azetidine-3-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]azetidine-3-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]azetidine-3-carboxamide is CC(C)(C)CNC(=O)C1CN(Cc2ccc(CCc3cccc(C(F)(F)F)c3)cc2)C1.
What is the InChIKey of N-(2,2-dimethylpropyl)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]azetidine-3-carboxamide?
The InChIKey is NOWUMVXMERFOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O/c1-24(2,3)17-29-23(31)21-15-30(16-21)14-20-11-8-18(9-12-20)7-10-19-5-4-6-22(13-19)25(26,27)28/h4-6,8-9,11-13,21H,7,10,14-17H2,1-3H3,(H,29,31).
What are the key properties of N-(2,2-dimethylpropyl)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]azetidine-3-carboxamide?
N-(2,2-dimethylpropyl)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]azetidine-3-carboxamide has a molecular weight of 432.53 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]azetidine-3-carboxamide is sourced from PubChem (CID 176930568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).