methyl N-[2-[1-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate

C19H23F3N2O4 — CID 166718034

IUPACmethyl N-[2-[1-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate
SMILESCCC(CNC(=O)OC)C(=O)N1CC2CC2(c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C19H23F3N2O4/c1-3-12(9-23-17(26)27-2)16(25)24-10-14-8-18(14,11-24)13-5-4-6-15(7-13)28-19(20,21)22/h4-7,12,14H,3,8-11H2,1-2H3,(H,23,26)
InChIKeyBYDWLIRTPBYTLJ-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.07
Rot. Bonds6

About methyl N-[2-[1-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate

methyl N-[2-[1-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate (PubChem CID 166718034) has the molecular formula C19H23F3N2O4 and a molecular weight of 400.40 g/mol. Its IUPAC name is methyl N-[2-[1-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[1-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate
PubChem CID166718034
Molecular FormulaC19H23F3N2O4
Molecular Weight400.40 g/mol
Exact Mass400.16
IUPAC Namemethyl N-[2-[1-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate
SMILESCCC(CNC(=O)OC)C(=O)N1CC2CC2(c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C19H23F3N2O4/c1-3-12(9-23-17(26)27-2)16(25)24-10-14-8-18(14,11-24)13-5-4-6-15(7-13)28-19(20,21)22/h4-7,12,14H,3,8-11H2,1-2H3,(H,23,26)
InChIKeyBYDWLIRTPBYTLJ-UHFFFAOYSA-N
XLogP3.07
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl N-[2-[1-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate with MolForge

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Related Compounds

methyl N-[2-[1-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate
CID 166718104
methyl N-[2-[1-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate
CID 166717960
propan-2-yl N-[(2R)-2-[6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]butyl]carbamate
CID 166718539
methyl N-[(2R)-2-[6-(3-cyclobutylphenyl)-2-azaspiro[3.3]heptane-2-carbonyl]butyl]carbamate
CID 175627851
2-[(6R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one
CID 156825643
N-[2-[4-[2-chloro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]butyl]propanamide
CID 166767410
4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidine-1-carboxylic acid
CID 23149910
N-[3-[1-[3-methyl-4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]formamide
CID 166718017
4-propan-2-yl-1-[3-(trifluoromethoxy)phenyl]cyclohexan-1-ol
CID 63407060
2,2,2-trifluoro-1-[(5S)-1-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 163422804
tert-butyl N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]cyclohexyl]carbamate
CID 139573428
methyl N-[3-[6-[3-(1-methylcyclopropyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]cyclobutyl]carbamate
CID 156825726

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[1-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate?
The IUPAC name of methyl N-[2-[1-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate (CID 166718034) is methyl N-[2-[1-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate.
What is the SMILES notation for methyl N-[2-[1-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate?
The canonical SMILES for methyl N-[2-[1-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate is CCC(CNC(=O)OC)C(=O)N1CC2CC2(c2cccc(OC(F)(F)F)c2)C1.
What is the InChIKey of methyl N-[2-[1-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate?
The InChIKey is BYDWLIRTPBYTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O4/c1-3-12(9-23-17(26)27-2)16(25)24-10-14-8-18(14,11-24)13-5-4-6-15(7-13)28-19(20,21)22/h4-7,12,14H,3,8-11H2,1-2H3,(H,23,26).
What are the key properties of methyl N-[2-[1-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate?
methyl N-[2-[1-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate has a molecular weight of 400.40 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[1-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate is sourced from PubChem (CID 166718034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).