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

C27H25Cl2FN2O — CID 42629117

IUPAC8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESNC(=O)C1(c2ccc(F)cc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C27H25Cl2FN2O/c28-23-7-3-1-5-21(23)25(22-6-2-4-8-24(22)29)32-19-13-14-20(32)16-27(15-19,26(31)33)17-9-11-18(30)12-10-17/h1-12,19-20,25H,13-16H2,(H2,31,33)
InChIKeyXOZUPJZIFKSWPZ-UHFFFAOYSA-N
MW483.41 g/mol
LogP6.27
Rot. Bonds5

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

8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 42629117) has the molecular formula C27H25Cl2FN2O and a molecular weight of 483.41 g/mol. Its IUPAC name is 8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
PubChem CID42629117
Molecular FormulaC27H25Cl2FN2O
Molecular Weight483.41 g/mol
Exact Mass482.13
IUPAC Name8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESNC(=O)C1(c2ccc(F)cc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C27H25Cl2FN2O/c28-23-7-3-1-5-21(23)25(22-6-2-4-8-24(22)29)32-19-13-14-20(32)16-27(15-19,26(31)33)17-9-11-18(30)12-10-17/h1-12,19-20,25H,13-16H2,(H2,31,33)
InChIKeyXOZUPJZIFKSWPZ-UHFFFAOYSA-N
XLogP6.27
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.41
LogP ≤ 56.27
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
1-{2-[4-(2,6-Dichlorobenzyl)piperazin-1-yl]-2-oxoethyl}-3,3-diphenylpyrrolidin-2-one
CID 45274308
1-{2-[4-(2,4-Dichlorobenzyl)piperazin-1-yl]-2-oxoethyl}-3,3-diphenylpyrrolidin-2-one
CID 57396815
endo-N-((8-(bis(2-chlorophenyl)methyl)-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl)methyl)acetamide
CID 25235412
N-(8-(bis(2-chlorophenyl)methyl)-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl)cyclopropanecarboxamide
CID 44574789
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)-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
8-(bis(2-chlorophenyl)methyl)-N-(2-methoxyethyl)-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 44574962

Frequently Asked Questions

What is the IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide (CID 42629117) is 8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for 8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for 8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide is NC(=O)C1(c2ccc(F)cc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of 8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is XOZUPJZIFKSWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2FN2O/c28-23-7-3-1-5-21(23)25(22-6-2-4-8-24(22)29)32-19-13-14-20(32)16-27(15-19,26(31)33)17-9-11-18(30)12-10-17/h1-12,19-20,25H,13-16H2,(H2,31,33).
What are the key properties of 8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide?
8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 483.41 g/mol, XLogP of 6.27, 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-fluorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 42629117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).