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

C18H16F3N3O2 — CID 118700398

IUPACN-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESO=C(Nc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N3O2/c19-18(20,21)15-7-11(5-6-22-15)17(25)24-12-3-1-10(2-4-12)16-14-8-13(26-16)9-23-14/h1-7,13-14,16,23H,8-9H2,(H,24,25)/t13-,14-,16+/m0/s1
InChIKeyOAPLMYSDCIRLPC-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]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 118700398) 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]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID118700398
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]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESO=C(Nc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N3O2/c19-18(20,21)15-7-11(5-6-22-15)17(25)24-12-3-1-10(2-4-12)16-14-8-13(26-16)9-23-14/h1-7,13-14,16,23H,8-9H2,(H,24,25)/t13-,14-,16+/m0/s1
InChIKeyOAPLMYSDCIRLPC-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

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

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Related Compounds

US10377770, Example 30
CID 129248670
N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 71693460
N-(4-morpholin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 53251568
N-[[4-[(2R)-morpholin-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 58315627
N-[[4-[(2S)-morpholin-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 58315763
N-(4-morpholin-2-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide
CID 66705980
2-methyl-N-(4-morpholin-2-ylphenyl)pyridine-4-carboxamide
CID 67239106
N-(4-morpholin-2-ylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 67239273
N-[4-[(2S)-morpholin-2-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 67239559
N-[4-[(2R)-morpholin-2-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 67240142
6-cyano-N-(4-morpholin-2-ylphenyl)pyridine-3-carboxamide
CID 67240533
4-[(2S)-morpholin-2-yl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]aniline
CID 68325788

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]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 118700398) is N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is O=C(Nc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1)c1ccnc(C(F)(F)F)c1.
What is the InChIKey of N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is OAPLMYSDCIRLPC-OFQRWUPVSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c19-18(20,21)15-7-11(5-6-22-15)17(25)24-12-3-1-10(2-4-12)16-14-8-13(26-16)9-23-14/h1-7,13-14,16,23H,8-9H2,(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]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyridine-4-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]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 118700398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).