N-[2-azabicyclo[2.1.1]hexan-1-yl(naphthalen-2-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride

C24H21Cl2F3N2O — CID 46862994

IUPACN-[2-azabicyclo[2.1.1]hexan-1-yl(naphthalen-2-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.O=C(NC(c1ccc2ccccc2c1)C12CC(CN1)C2)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C24H20ClF3N2O.ClH/c25-20-18(6-3-7-19(20)24(26,27)28)22(31)30-21(23-11-14(12-23)13-29-23)17-9-8-15-4-1-2-5-16(15)10-17;/h1-10,14,21,29H,11-13H2,(H,30,31);1H
InChIKeyOMIMTNUPJSXXIR-UHFFFAOYSA-N
MW481.35 g/mol
LogP6.16
Rot. Bonds4

About N-[2-azabicyclo[2.1.1]hexan-1-yl(naphthalen-2-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride

N-[2-azabicyclo[2.1.1]hexan-1-yl(naphthalen-2-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 46862994) has the molecular formula C24H21Cl2F3N2O and a molecular weight of 481.35 g/mol. Its IUPAC name is N-[2-azabicyclo[2.1.1]hexan-1-yl(naphthalen-2-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-azabicyclo[2.1.1]hexan-1-yl(naphthalen-2-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride
PubChem CID46862994
Molecular FormulaC24H21Cl2F3N2O
Molecular Weight481.35 g/mol
Exact Mass480.10
IUPAC NameN-[2-azabicyclo[2.1.1]hexan-1-yl(naphthalen-2-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.O=C(NC(c1ccc2ccccc2c1)C12CC(CN1)C2)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C24H20ClF3N2O.ClH/c25-20-18(6-3-7-19(20)24(26,27)28)22(31)30-21(23-11-14(12-23)13-29-23)17-9-8-15-4-1-2-5-16(15)10-17;/h1-10,14,21,29H,11-13H2,(H,30,31);1H
InChIKeyOMIMTNUPJSXXIR-UHFFFAOYSA-N
XLogP6.16
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.35
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-azabicyclo[2.1.1]hexan-1-yl(naphthalen-2-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of N-[2-azabicyclo[2.1.1]hexan-1-yl(naphthalen-2-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride (CID 46862994) is N-[2-azabicyclo[2.1.1]hexan-1-yl(naphthalen-2-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[2-azabicyclo[2.1.1]hexan-1-yl(naphthalen-2-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for N-[2-azabicyclo[2.1.1]hexan-1-yl(naphthalen-2-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride is Cl.O=C(NC(c1ccc2ccccc2c1)C12CC(CN1)C2)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of N-[2-azabicyclo[2.1.1]hexan-1-yl(naphthalen-2-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is OMIMTNUPJSXXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N2O.ClH/c25-20-18(6-3-7-19(20)24(26,27)28)22(31)30-21(23-11-14(12-23)13-29-23)17-9-8-15-4-1-2-5-16(15)10-17;/h1-10,14,21,29H,11-13H2,(H,30,31);1H.
What are the key properties of N-[2-azabicyclo[2.1.1]hexan-1-yl(naphthalen-2-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride?
N-[2-azabicyclo[2.1.1]hexan-1-yl(naphthalen-2-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 481.35 g/mol, XLogP of 6.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-azabicyclo[2.1.1]hexan-1-yl(naphthalen-2-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 46862994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).