[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-chlorophenyl)-N-[(2,3,4-trifluorophenyl)methyl]carbamate

C21H20ClF3N2O2 — CID 147878161

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-chlorophenyl)-N-[(2,3,4-trifluorophenyl)methyl]carbamate
SMILESO=C(O[C@H]1CN2CCC1CC2)N(Cc1ccc(F)c(F)c1F)c1cccc(Cl)c1
InChIInChI=1S/C21H20ClF3N2O2/c22-15-2-1-3-16(10-15)27(11-14-4-5-17(23)20(25)19(14)24)21(28)29-18-12-26-8-6-13(18)7-9-26/h1-5,10,13,18H,6-9,11-12H2/t18-/m0/s1
InChIKeyHZXMCIPSZHAMJP-SFHVURJKSA-N
MW424.85 g/mol
LogP4.99
Rot. Bonds4

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-chlorophenyl)-N-[(2,3,4-trifluorophenyl)methyl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-chlorophenyl)-N-[(2,3,4-trifluorophenyl)methyl]carbamate (PubChem CID 147878161) has the molecular formula C21H20ClF3N2O2 and a molecular weight of 424.85 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-chlorophenyl)-N-[(2,3,4-trifluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-chlorophenyl)-N-[(2,3,4-trifluorophenyl)methyl]carbamate
PubChem CID147878161
Molecular FormulaC21H20ClF3N2O2
Molecular Weight424.85 g/mol
Exact Mass424.12
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-chlorophenyl)-N-[(2,3,4-trifluorophenyl)methyl]carbamate
SMILESO=C(O[C@H]1CN2CCC1CC2)N(Cc1ccc(F)c(F)c1F)c1cccc(Cl)c1
InChIInChI=1S/C21H20ClF3N2O2/c22-15-2-1-3-16(10-15)27(11-14-4-5-17(23)20(25)19(14)24)21(28)29-18-12-26-8-6-13(18)7-9-26/h1-5,10,13,18H,6-9,11-12H2/t18-/m0/s1
InChIKeyHZXMCIPSZHAMJP-SFHVURJKSA-N
XLogP4.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.85
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate
CID 90193352
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate
CID 42629012
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate;hydrochloride
CID 141254188
1-azabicyclo[2.2.2]octan-3-yl N-[(3,4-dichlorophenyl)methyl]-N-phenylcarbamate
CID 10179406
1-azabicyclo[2.2.2]octan-3-yl N-benzyl-N-(3-bromophenyl)carbamate
CID 10158758
2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenyl]acetic acid
CID 134247000
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-ethyl-N-phenylcarbamate
CID 118563722
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-ethylthiophen-2-yl)methyl]-N-(3-fluorophenyl)carbamate;hydrochloride
CID 141254165
2-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoic acid
CID 141471802
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate
CID 90193412
4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzoic acid
CID 90187780
1-azabicyclo[2.2.2]octan-3-yl N-(2-methylpropoxy)-N-phenylcarbamate
CID 175352064

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-chlorophenyl)-N-[(2,3,4-trifluorophenyl)methyl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-chlorophenyl)-N-[(2,3,4-trifluorophenyl)methyl]carbamate (CID 147878161) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-chlorophenyl)-N-[(2,3,4-trifluorophenyl)methyl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-chlorophenyl)-N-[(2,3,4-trifluorophenyl)methyl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-chlorophenyl)-N-[(2,3,4-trifluorophenyl)methyl]carbamate is O=C(O[C@H]1CN2CCC1CC2)N(Cc1ccc(F)c(F)c1F)c1cccc(Cl)c1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-chlorophenyl)-N-[(2,3,4-trifluorophenyl)methyl]carbamate?
The InChIKey is HZXMCIPSZHAMJP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20ClF3N2O2/c22-15-2-1-3-16(10-15)27(11-14-4-5-17(23)20(25)19(14)24)21(28)29-18-12-26-8-6-13(18)7-9-26/h1-5,10,13,18H,6-9,11-12H2/t18-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-chlorophenyl)-N-[(2,3,4-trifluorophenyl)methyl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-chlorophenyl)-N-[(2,3,4-trifluorophenyl)methyl]carbamate has a molecular weight of 424.85 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-chlorophenyl)-N-[(2,3,4-trifluorophenyl)methyl]carbamate is sourced from PubChem (CID 147878161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).