methyl N-[1-methyl-3-[(1R,5S,6R)-1-methyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate

C21H25F3N2O3 — CID 170014141

IUPACmethyl N-[1-methyl-3-[(1R,5S,6R)-1-methyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate
SMILESCOC(=O)NC1(C)CC(C(=O)N2C[C@H]3[C@H](c4cccc(C(F)(F)F)c4)[C@@]3(C)C2)C1
InChIInChI=1S/C21H25F3N2O3/c1-19(25-18(28)29-3)8-13(9-19)17(27)26-10-15-16(20(15,2)11-26)12-5-4-6-14(7-12)21(22,23)24/h4-7,13,15-16H,8-11H2,1-3H3,(H,25,28)/t13?,15-,16-,19?,20-/m0/s1
InChIKeyPKSWIIADWDAEFV-BFABMIQBSA-N
MW410.44 g/mol
LogP3.79
Rot. Bonds3

About methyl N-[1-methyl-3-[(1R,5S,6R)-1-methyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate

methyl N-[1-methyl-3-[(1R,5S,6R)-1-methyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate (PubChem CID 170014141) has the molecular formula C21H25F3N2O3 and a molecular weight of 410.44 g/mol. Its IUPAC name is methyl N-[1-methyl-3-[(1R,5S,6R)-1-methyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-methyl-3-[(1R,5S,6R)-1-methyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate
PubChem CID170014141
Molecular FormulaC21H25F3N2O3
Molecular Weight410.44 g/mol
Exact Mass410.18
IUPAC Namemethyl N-[1-methyl-3-[(1R,5S,6R)-1-methyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate
SMILESCOC(=O)NC1(C)CC(C(=O)N2C[C@H]3[C@H](c4cccc(C(F)(F)F)c4)[C@@]3(C)C2)C1
InChIInChI=1S/C21H25F3N2O3/c1-19(25-18(28)29-3)8-13(9-19)17(27)26-10-15-16(20(15,2)11-26)12-5-4-6-14(7-12)21(22,23)24/h4-7,13,15-16H,8-11H2,1-3H3,(H,25,28)/t13?,15-,16-,19?,20-/m0/s1
InChIKeyPKSWIIADWDAEFV-BFABMIQBSA-N
XLogP3.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl N-[1-methyl-3-[(1R,5S,6R)-1-methyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[3-[(1R,5S,6R)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1-methylcyclobutyl]carbamate
CID 170014082
2-[(1S,5R,6S)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156825652
methyl N-[3-[[3-(3-tert-butylphenyl)cyclobutyl]-methylcarbamoyl]-1-methylcyclobutyl]carbamate
CID 166787721
cis-methyl (1S,2S)-1-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 71512338
methyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 134162390
1-[3-[4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone
CID 128963890
cyclopropyl-[(3S,4R)-3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 97478969
tert-butyl N-[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 130276006
methyl 2-[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]acetate
CID 71981585
5,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 117017973
4-[3-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 136553556
1-ethyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 175894440

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-methyl-3-[(1R,5S,6R)-1-methyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate?
The IUPAC name of methyl N-[1-methyl-3-[(1R,5S,6R)-1-methyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate (CID 170014141) is methyl N-[1-methyl-3-[(1R,5S,6R)-1-methyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate.
What is the SMILES notation for methyl N-[1-methyl-3-[(1R,5S,6R)-1-methyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate?
The canonical SMILES for methyl N-[1-methyl-3-[(1R,5S,6R)-1-methyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate is COC(=O)NC1(C)CC(C(=O)N2C[C@H]3[C@H](c4cccc(C(F)(F)F)c4)[C@@]3(C)C2)C1.
What is the InChIKey of methyl N-[1-methyl-3-[(1R,5S,6R)-1-methyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate?
The InChIKey is PKSWIIADWDAEFV-BFABMIQBSA-N. The full InChI is InChI=1S/C21H25F3N2O3/c1-19(25-18(28)29-3)8-13(9-19)17(27)26-10-15-16(20(15,2)11-26)12-5-4-6-14(7-12)21(22,23)24/h4-7,13,15-16H,8-11H2,1-3H3,(H,25,28)/t13?,15-,16-,19?,20-/m0/s1.
What are the key properties of methyl N-[1-methyl-3-[(1R,5S,6R)-1-methyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate?
methyl N-[1-methyl-3-[(1R,5S,6R)-1-methyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate has a molecular weight of 410.44 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-methyl-3-[(1R,5S,6R)-1-methyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate is sourced from PubChem (CID 170014141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).