8-[bis(2-chlorophenyl)methyl]-3-(4-carbamoylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide

C28H27Cl2N3O2 — CID 44574889

IUPAC8-[bis(2-chlorophenyl)methyl]-3-(4-carbamoylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESNC(=O)c1ccc(C2(C(N)=O)CC3CCC(C2)N3C(c2ccccc2Cl)c2ccccc2Cl)cc1
InChIInChI=1S/C28H27Cl2N3O2/c29-23-7-3-1-5-21(23)25(22-6-2-4-8-24(22)30)33-19-13-14-20(33)16-28(15-19,27(32)35)18-11-9-17(10-12-18)26(31)34/h1-12,19-20,25H,13-16H2,(H2,31,34)(H2,32,35)
InChIKeyZPKYWTWGQSMCDF-UHFFFAOYSA-N
MW508.45 g/mol
LogP5.23
Rot. Bonds6

About 8-[bis(2-chlorophenyl)methyl]-3-(4-carbamoylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide

8-[bis(2-chlorophenyl)methyl]-3-(4-carbamoylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 44574889) has the molecular formula C28H27Cl2N3O2 and a molecular weight of 508.45 g/mol. Its IUPAC name is 8-[bis(2-chlorophenyl)methyl]-3-(4-carbamoylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name8-[bis(2-chlorophenyl)methyl]-3-(4-carbamoylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
PubChem CID44574889
Molecular FormulaC28H27Cl2N3O2
Molecular Weight508.45 g/mol
Exact Mass507.15
IUPAC Name8-[bis(2-chlorophenyl)methyl]-3-(4-carbamoylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESNC(=O)c1ccc(C2(C(N)=O)CC3CCC(C2)N3C(c2ccccc2Cl)c2ccccc2Cl)cc1
InChIInChI=1S/C28H27Cl2N3O2/c29-23-7-3-1-5-21(23)25(22-6-2-4-8-24(22)30)33-19-13-14-20(33)16-28(15-19,27(32)35)18-11-9-17(10-12-18)26(31)34/h1-12,19-20,25H,13-16H2,(H2,31,34)(H2,32,35)
InChIKeyZPKYWTWGQSMCDF-UHFFFAOYSA-N
XLogP5.23
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chlorophenethyl)-N-(pyrrolidin-3-yl)-4-((3-o-tolylpiperidin-1-yl)methyl)benzamide
CID 44433047
4-[(8-Phenethyl-8-aza-bicyclo[3.2.1]oct-3-ylidene)-phenyl-methyl]-benzamide
CID 10113006
8-(Bis(2-chlorophenyl)methyl)-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 11848793
2',4'-Dichloro-biphenyl-4-carboxylic acid [2-(4-pyrrolidin-1-ylmethyl-phenyl)-ethyl]-amide
CID 60130301
(2-chlorophenyl)-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]methanone
CID 489808
N-(8-Benzyl-8-aza-bicyclo[3.2.1]oct-3-yl)-2-chloro-benzamide
CID 24747071
8-(Bis(2-chlorophenyl)methyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 42629117
1-{2-[1-Benzoyl-3-((S)-3,4-dichloro-phenyl)-pyrrolidin-3-yl]-ethyl}-4-phenyl-piperidine-4-carboxylic acid amide
CID 44404006
8-(Bis(2-chlorophenyl)methyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 44574848
8-(Bis(2-chlorophenyl)methyl)-3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 44574849
8-(bis(2-chlorophenyl)methyl)-N-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 44574890
8-(bis(2-chlorophenyl)methyl)-N-ethyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 44574891

Frequently Asked Questions

What is the IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-(4-carbamoylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-(4-carbamoylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide (CID 44574889) is 8-[bis(2-chlorophenyl)methyl]-3-(4-carbamoylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for 8-[bis(2-chlorophenyl)methyl]-3-(4-carbamoylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for 8-[bis(2-chlorophenyl)methyl]-3-(4-carbamoylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide is NC(=O)c1ccc(C2(C(N)=O)CC3CCC(C2)N3C(c2ccccc2Cl)c2ccccc2Cl)cc1.
What is the InChIKey of 8-[bis(2-chlorophenyl)methyl]-3-(4-carbamoylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is ZPKYWTWGQSMCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O2/c29-23-7-3-1-5-21(23)25(22-6-2-4-8-24(22)30)33-19-13-14-20(33)16-28(15-19,27(32)35)18-11-9-17(10-12-18)26(31)34/h1-12,19-20,25H,13-16H2,(H2,31,34)(H2,32,35).
What are the key properties of 8-[bis(2-chlorophenyl)methyl]-3-(4-carbamoylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide?
8-[bis(2-chlorophenyl)methyl]-3-(4-carbamoylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 508.45 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bis(2-chlorophenyl)methyl]-3-(4-carbamoylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 44574889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).