N-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

C13H14BrF3N2O — CID 115281171

IUPACN-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(Br)cn1)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H14BrF3N2O/c14-10-4-5-11(18-7-10)19-12(20)8-2-1-3-9(6-8)13(15,16)17/h4-5,7-9H,1-3,6H2,(H,18,19,20)
InChIKeyIXTJBIPWHYMROA-UHFFFAOYSA-N
MW351.17 g/mol
LogP4.15
Rot. Bonds2

About N-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

N-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 115281171) has the molecular formula C13H14BrF3N2O and a molecular weight of 351.17 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID115281171
Molecular FormulaC13H14BrF3N2O
Molecular Weight351.17 g/mol
Exact Mass350.02
IUPAC NameN-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(Br)cn1)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H14BrF3N2O/c14-10-4-5-11(18-7-10)19-12(20)8-2-1-3-9(6-8)13(15,16)17/h4-5,7-9H,1-3,6H2,(H,18,19,20)
InChIKeyIXTJBIPWHYMROA-UHFFFAOYSA-N
XLogP4.15
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(5-piperidin-1-yl-2-pyridinyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 60516432
trans-(1R,3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 95401107
N-(6-amino-3-pyridinyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide;hydrochloride
CID 119515799
methyl 4-[(5-bromo-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate
CID 58577910
N-(3-bromo-4-fluorophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115661550
N-(2-bromo-5-fluorophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103753587
N-[2-(4-bromopyrazol-1-yl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 55777756
N-(4-formylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106912255
N-(2,6-difluoro-3-pyridinyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103097942
cis-(1S,2R)-N-(5-bromo-2-pyridinyl)-2-methylcyclopropane-1-carboxamide
CID 42564426
(3R)-N-(5-bromo-2-pyridinyl)-1-(2-cyclopentylacetyl)piperidine-3-carboxamide
CID 95761683
1-(5-fluoro-2-pyridinyl)-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea
CID 99601286

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 115281171) is N-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(Nc1ccc(Br)cn1)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is IXTJBIPWHYMROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2O/c14-10-4-5-11(18-7-10)19-12(20)8-2-1-3-9(6-8)13(15,16)17/h4-5,7-9H,1-3,6H2,(H,18,19,20).
What are the key properties of N-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 351.17 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 115281171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).