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

C27H25BrCl2N2O — CID 44574849

IUPAC8-[bis(2-chlorophenyl)methyl]-3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESNC(=O)C1(c2ccc(Br)cc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C27H25BrCl2N2O/c28-18-11-9-17(10-12-18)27(26(31)33)15-19-13-14-20(16-27)32(19)25(21-5-1-3-7-23(21)29)22-6-2-4-8-24(22)30/h1-12,19-20,25H,13-16H2,(H2,31,33)
InChIKeyZWSSDRRIIUFPAG-UHFFFAOYSA-N
MW544.32 g/mol
LogP6.90
Rot. Bonds5

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

8-[bis(2-chlorophenyl)methyl]-3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 44574849) has the molecular formula C27H25BrCl2N2O and a molecular weight of 544.32 g/mol. Its IUPAC name is 8-[bis(2-chlorophenyl)methyl]-3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name8-[bis(2-chlorophenyl)methyl]-3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
PubChem CID44574849
Molecular FormulaC27H25BrCl2N2O
Molecular Weight544.32 g/mol
Exact Mass542.05
IUPAC Name8-[bis(2-chlorophenyl)methyl]-3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESNC(=O)C1(c2ccc(Br)cc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C27H25BrCl2N2O/c28-18-11-9-17(10-12-18)27(26(31)33)15-19-13-14-20(16-27)32(19)25(21-5-1-3-7-23(21)29)22-6-2-4-8-24(22)30/h1-12,19-20,25H,13-16H2,(H2,31,33)
InChIKeyZWSSDRRIIUFPAG-UHFFFAOYSA-N
XLogP6.90
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.32
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-(Bis(2-chlorophenyl)methyl)-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 11848793
8-(Bis(2-chlorophenyl)methyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 42629117
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-carbamoylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 44574889
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
8-(bis(2-chlorophenyl)methyl)-N-isopropyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 44574892
Endo-8-(bis(2-chlorophenyl)methyl)-3-(4-chlorobenzyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 76313425
Endo-2-(8-(bis(2-chlorophenyl)methyl)-3-(4-fluorobenzyl)-8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 76320666
Endo-8-(bis(2-chlorophenyl)methyl)-3-(4-fluorobenzyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 76324308
(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 44251568
N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-(3-chlorophenyl)acetamide
CID 11227275

Frequently Asked Questions

What is the IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide (CID 44574849) is 8-[bis(2-chlorophenyl)methyl]-3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for 8-[bis(2-chlorophenyl)methyl]-3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for 8-[bis(2-chlorophenyl)methyl]-3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide is NC(=O)C1(c2ccc(Br)cc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of 8-[bis(2-chlorophenyl)methyl]-3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is ZWSSDRRIIUFPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrCl2N2O/c28-18-11-9-17(10-12-18)27(26(31)33)15-19-13-14-20(16-27)32(19)25(21-5-1-3-7-23(21)29)22-6-2-4-8-24(22)30/h1-12,19-20,25H,13-16H2,(H2,31,33).
What are the key properties of 8-[bis(2-chlorophenyl)methyl]-3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide?
8-[bis(2-chlorophenyl)methyl]-3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 544.32 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bis(2-chlorophenyl)methyl]-3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 44574849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).