[3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(3,4-difluorophenyl)methyl]carbamic acid

C29H30F2N2O2 — CID 68969209

IUPAC[3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(3,4-difluorophenyl)methyl]carbamic acid
SMILESCc1c(C2C3CCC2CN(Cc2ccccc2)C3)cccc1N(Cc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C29H30F2N2O2/c1-19-24(28-22-11-12-23(28)18-32(17-22)15-20-6-3-2-4-7-20)8-5-9-27(19)33(29(34)35)16-21-10-13-25(30)26(31)14-21/h2-10,13-14,22-23,28H,11-12,15-18H2,1H3,(H,34,35)
InChIKeyKZNMORAHHLNJDE-UHFFFAOYSA-N
MW476.57 g/mol
LogP6.58
Rot. Bonds6

About [3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(3,4-difluorophenyl)methyl]carbamic acid

[3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(3,4-difluorophenyl)methyl]carbamic acid (PubChem CID 68969209) has the molecular formula C29H30F2N2O2 and a molecular weight of 476.57 g/mol. Its IUPAC name is [3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(3,4-difluorophenyl)methyl]carbamic acid.

Molecular Properties

Compound Name[3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(3,4-difluorophenyl)methyl]carbamic acid
PubChem CID68969209
Molecular FormulaC29H30F2N2O2
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name[3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(3,4-difluorophenyl)methyl]carbamic acid
SMILESCc1c(C2C3CCC2CN(Cc2ccccc2)C3)cccc1N(Cc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C29H30F2N2O2/c1-19-24(28-22-11-12-23(28)18-32(17-22)15-20-6-3-2-4-7-20)8-5-9-27(19)33(29(34)35)16-21-10-13-25(30)26(31)14-21/h2-10,13-14,22-23,28H,11-12,15-18H2,1H3,(H,34,35)
InChIKeyKZNMORAHHLNJDE-UHFFFAOYSA-N
XLogP6.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(3,4-difluorophenyl)methyl]carbamic acid 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

[3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(4-tert-butylphenyl)methyl]carbamic acid
CID 68969187
[4-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-3-methyl-2-[(4-methylphenyl)methyl]phenyl] carbamate
CID 68971364
[(3R,5R)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 68882352
benzyl-(2-fluorophenyl)carbamic acid
CID 67213416
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
4-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 135259892
(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl-[2-(4-tert-butylphenyl)phenyl]carbamic acid
CID 68972683
(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl N-[(4-tert-butylphenyl)methyl]-N-phenylcarbamate
CID 68969177
1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-difluorophenyl)methyl]-1-ethylurea
CID 123920650
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-[2-(2,4-difluorophenyl)phenyl]carbamic acid
CID 68971353
methyl N-benzyl-N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methoxyphenyl]carbamate
CID 69494822

Frequently Asked Questions

What is the IUPAC name of [3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(3,4-difluorophenyl)methyl]carbamic acid?
The IUPAC name of [3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(3,4-difluorophenyl)methyl]carbamic acid (CID 68969209) is [3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(3,4-difluorophenyl)methyl]carbamic acid.
What is the SMILES notation for [3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(3,4-difluorophenyl)methyl]carbamic acid?
The canonical SMILES for [3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(3,4-difluorophenyl)methyl]carbamic acid is Cc1c(C2C3CCC2CN(Cc2ccccc2)C3)cccc1N(Cc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of [3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(3,4-difluorophenyl)methyl]carbamic acid?
The InChIKey is KZNMORAHHLNJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N2O2/c1-19-24(28-22-11-12-23(28)18-32(17-22)15-20-6-3-2-4-7-20)8-5-9-27(19)33(29(34)35)16-21-10-13-25(30)26(31)14-21/h2-10,13-14,22-23,28H,11-12,15-18H2,1H3,(H,34,35).
What are the key properties of [3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(3,4-difluorophenyl)methyl]carbamic acid?
[3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(3,4-difluorophenyl)methyl]carbamic acid has a molecular weight of 476.57 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(3,4-difluorophenyl)methyl]carbamic acid is sourced from PubChem (CID 68969209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).