N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3,5-difluorobenzamide

C20H19ClF2N2O — CID 162667991

IUPACN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3,5-difluorobenzamide
SMILESO=C(NCC12CC(CN1Cc1ccccc1)C2)c1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C20H19ClF2N2O/c21-18-16(22)6-15(7-17(18)23)19(26)24-12-20-8-14(9-20)11-25(20)10-13-4-2-1-3-5-13/h1-7,14H,8-12H2,(H,24,26)
InChIKeyBMKDIGBVJXKTHZ-UHFFFAOYSA-N
MW376.83 g/mol
LogP4.01
Rot. Bonds5

About N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3,5-difluorobenzamide

N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3,5-difluorobenzamide (PubChem CID 162667991) has the molecular formula C20H19ClF2N2O and a molecular weight of 376.83 g/mol. Its IUPAC name is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3,5-difluorobenzamide.

Molecular Properties

Compound NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3,5-difluorobenzamide
PubChem CID162667991
Molecular FormulaC20H19ClF2N2O
Molecular Weight376.83 g/mol
Exact Mass376.12
IUPAC NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3,5-difluorobenzamide
SMILESO=C(NCC12CC(CN1Cc1ccccc1)C2)c1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C20H19ClF2N2O/c21-18-16(22)6-15(7-17(18)23)19(26)24-12-20-8-14(9-20)11-25(20)10-13-4-2-1-3-5-13/h1-7,14H,8-12H2,(H,24,26)
InChIKeyBMKDIGBVJXKTHZ-UHFFFAOYSA-N
XLogP4.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.83
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-2-fluorobenzamide
CID 2474665
4-chloro-N-[4-[(4-fluorophenyl)methylamino]-4-oxobutyl]benzamide
CID 9534854
N-{[1-(4-Chloro-benzyl)-pyrrolidin-3-ylcarbamoyl]-methyl}-3-trifluoromethyl-benzamide
CID 9889422
CCR2 antagonist 4
CID 44453327
(S)-1-(4-chlorobenzyl)-3-[N-{3(trifluoromethyl)benzoyl}glycyl]aminopyrrolidine
CID 69212799
4-chloro-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride
CID 16189430
N-[1-(4-chlorobenzyl)-3-piperidinyl]-3-fluorobenzamide
CID 23723257
N-[1-(4-chlorobenzyl)-3-piperidinyl]-2,6-difluorobenzamide
CID 23723727
(S)-N-(2,4-dichlorobenzyl)-N-(pyrrolidin-3-yl)benzamide
CID 44578042
4-chloro-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide;hydrochloride
CID 45264009
N-[2-[benzyl(methyl)amino]ethyl]-4-chlorobenzamide
CID 60346448
N-[2-[[(2R)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]methylamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 70697571

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3,5-difluorobenzamide?
The IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3,5-difluorobenzamide (CID 162667991) is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3,5-difluorobenzamide.
What is the SMILES notation for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3,5-difluorobenzamide?
The canonical SMILES for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3,5-difluorobenzamide is O=C(NCC12CC(CN1Cc1ccccc1)C2)c1cc(F)c(Cl)c(F)c1.
What is the InChIKey of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3,5-difluorobenzamide?
The InChIKey is BMKDIGBVJXKTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N2O/c21-18-16(22)6-15(7-17(18)23)19(26)24-12-20-8-14(9-20)11-25(20)10-13-4-2-1-3-5-13/h1-7,14H,8-12H2,(H,24,26).
What are the key properties of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3,5-difluorobenzamide?
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3,5-difluorobenzamide has a molecular weight of 376.83 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3,5-difluorobenzamide is sourced from PubChem (CID 162667991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).