N-(4-methyl-3-pyridin-2-ylphenyl)-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide

C20H21F3N4O — CID 169177056

IUPACN-(4-methyl-3-pyridin-2-ylphenyl)-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1ccc(NC(=O)N2C3CC2CN(CC(F)(F)F)C3)cc1-c1ccccn1
InChIInChI=1S/C20H21F3N4O/c1-13-5-6-14(8-17(13)18-4-2-3-7-24-18)25-19(28)27-15-9-16(27)11-26(10-15)12-20(21,22)23/h2-8,15-16H,9-12H2,1H3,(H,25,28)
InChIKeyVXYVKSSPJFEQIE-UHFFFAOYSA-N
MW390.41 g/mol
LogP3.91
Rot. Bonds3

About N-(4-methyl-3-pyridin-2-ylphenyl)-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide

N-(4-methyl-3-pyridin-2-ylphenyl)-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 169177056) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is N-(4-methyl-3-pyridin-2-ylphenyl)-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-3-pyridin-2-ylphenyl)-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID169177056
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC NameN-(4-methyl-3-pyridin-2-ylphenyl)-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1ccc(NC(=O)N2C3CC2CN(CC(F)(F)F)C3)cc1-c1ccccn1
InChIInChI=1S/C20H21F3N4O/c1-13-5-6-14(8-17(13)18-4-2-3-7-24-18)25-19(28)27-15-9-16(27)11-26(10-15)12-20(21,22)23/h2-8,15-16H,9-12H2,1H3,(H,25,28)
InChIKeyVXYVKSSPJFEQIE-UHFFFAOYSA-N
XLogP3.91
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,5S,8S)-N-(4-methyl-3-pyridin-2-ylphenyl)-7-(2,2,2-trifluoroethyl)-7-azatricyclo[3.2.1.01,3]octane-8-carboxamide
CID 169177101
N-(4-methyl-3-pyridin-2-ylphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide
CID 169175846
N-(3,4-dimethyl-5-pyridin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169175904
(3R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 169176649
6-methyl-N-(4-methyl-3-pyridin-2-ylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 169177069
N-(4-methyl-3-pyrimidin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169176631
(1R,6S,7S)-7-methyl-N-(4-methyl-3-pyridin-2-ylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxamide
CID 169175983
(5S)-N-(2-fluoro-4-methyl-5-pyridin-2-ylphenyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176763924
(5R)-N-(2-fluoro-4-methyl-5-pyridin-2-ylphenyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169176083
2-cyclobutyl-N-(4-methyl-3-pyridin-2-ylphenyl)acetamide
CID 169175816
N-(4-methyl-3-pyridin-2-ylphenyl)spiro[2.3]hexane-5-carboxamide
CID 169176404
(1S)-N-(4-methyl-3-pyridin-2-ylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 176763932

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-pyridin-2-ylphenyl)-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of N-(4-methyl-3-pyridin-2-ylphenyl)-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide (CID 169177056) is N-(4-methyl-3-pyridin-2-ylphenyl)-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for N-(4-methyl-3-pyridin-2-ylphenyl)-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for N-(4-methyl-3-pyridin-2-ylphenyl)-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide is Cc1ccc(NC(=O)N2C3CC2CN(CC(F)(F)F)C3)cc1-c1ccccn1.
What is the InChIKey of N-(4-methyl-3-pyridin-2-ylphenyl)-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is VXYVKSSPJFEQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O/c1-13-5-6-14(8-17(13)18-4-2-3-7-24-18)25-19(28)27-15-9-16(27)11-26(10-15)12-20(21,22)23/h2-8,15-16H,9-12H2,1H3,(H,25,28).
What are the key properties of N-(4-methyl-3-pyridin-2-ylphenyl)-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide?
N-(4-methyl-3-pyridin-2-ylphenyl)-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 390.41 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-pyridin-2-ylphenyl)-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 169177056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).