N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-fluoro-5-(trifluoromethyl)benzamide

C21H20F4N2O — CID 162663263

IUPACN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(NCC12CC(CN1Cc1ccccc1)C2)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H20F4N2O/c22-18-7-16(6-17(8-18)21(23,24)25)19(28)26-13-20-9-15(10-20)12-27(20)11-14-4-2-1-3-5-14/h1-8,15H,9-13H2,(H,26,28)
InChIKeyNTNIBDIPQKEJBB-UHFFFAOYSA-N
MW392.40 g/mol
LogP4.24
Rot. Bonds5

About N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 162663263) has the molecular formula C21H20F4N2O and a molecular weight of 392.40 g/mol. Its IUPAC name is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID162663263
Molecular FormulaC21H20F4N2O
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(NCC12CC(CN1Cc1ccccc1)C2)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H20F4N2O/c22-18-7-16(6-17(8-18)21(23,24)25)19(28)26-13-20-9-15(10-20)12-27(20)11-14-4-2-1-3-5-14/h1-8,15H,9-13H2,(H,26,28)
InChIKeyNTNIBDIPQKEJBB-UHFFFAOYSA-N
XLogP4.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-N-(cyclobutylmethyl)-N-(pyrrolidin-3-yl)-2-(trifluoromethyl)benzamide
CID 44517677
N-{[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl}benzamide
CID 5494422
3-(3-fluoropropyl)-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide
CID 90656834
3-fluoro-N-(2-piperidin-1-ylethyl)-5-(trifluoromethyl)benzamide
CID 9839990
N-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 11273508
N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 11296572
N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 11307701
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butyl)pyrrolidin-2-yl)methyl)benzamide
CID 11703413
(R)-N-(2-((1-benzylpyrrolidin-3-yl)amino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 44453592
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-4-fluorobenzamide
CID 45267371
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-3-fluorobenzamide
CID 45270793
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-2-fluorobenzamide
CID 45270889

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 162663263) is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(NCC12CC(CN1Cc1ccccc1)C2)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is NTNIBDIPQKEJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O/c22-18-7-16(6-17(8-18)21(23,24)25)19(28)26-13-20-9-15(10-20)12-27(20)11-14-4-2-1-3-5-14/h1-8,15H,9-13H2,(H,26,28).
What are the key properties of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 392.40 g/mol, XLogP of 4.24, 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]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 162663263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).