N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide

C18H16F3N3O2 — CID 118700345

IUPACN-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H16F3N3O2/c19-18(20,21)15-6-3-11(8-23-15)17(25)24-12-4-1-10(2-5-12)16-14-7-13(26-16)9-22-14/h1-6,8,13-14,16,22H,7,9H2,(H,24,25)/t13-,14-,16+/m0/s1
InChIKeyBUUVIVMQUHMLAI-OFQRWUPVSA-N
MW363.34 g/mol
LogP3.15
Rot. Bonds3

About N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide

N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 118700345) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID118700345
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC NameN-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H16F3N3O2/c19-18(20,21)15-6-3-11(8-23-15)17(25)24-12-4-1-10(2-5-12)16-14-7-13(26-16)9-22-14/h1-6,8,13-14,16,22H,7,9H2,(H,24,25)/t13-,14-,16+/m0/s1
InChIKeyBUUVIVMQUHMLAI-OFQRWUPVSA-N
XLogP3.15
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(benzyloxy)methyl]-2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 25190886
(6R)-6-(phenylmethoxymethyl)-2-pyridin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 16202187
N-(2-{3-[Bis-(4-fluoro-phenyl)-methoxy]-8-aza-bicyclo[3.2.1]oct-8-yl}-ethyl)-nicotinamide
CID 44341929
N-(4-morpholin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 53251568
6-chloro-N-[4-[(2S)-morpholin-2-yl]phenyl]pyridine-3-carboxamide
CID 56836054
N-[4-[(2S)-morpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 56836056
6-chloro-N-(4-morpholin-2-ylphenyl)pyridine-3-carboxamide
CID 58315625
N-[[4-[(2R)-morpholin-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 58315627
6-chloro-N-[4-[(2S,6R)-6-methylmorpholin-2-yl]phenyl]pyridine-3-carboxamide
CID 58315672
N-[[4-[(2S)-morpholin-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 58315763
N-(4-morpholin-2-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 66705789
N-(4-morpholin-2-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide
CID 66705980

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 118700345) is N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide is O=C(Nc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is BUUVIVMQUHMLAI-OFQRWUPVSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c19-18(20,21)15-6-3-11(8-23-15)17(25)24-12-4-1-10(2-5-12)16-14-7-13(26-16)9-22-14/h1-6,8,13-14,16,22H,7,9H2,(H,24,25)/t13-,14-,16+/m0/s1.
What are the key properties of N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 363.34 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 118700345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).