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

C18H16F3N3O2 — CID 118700380

IUPACN-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc([C@@H]2O[C@H]3CN[C@@H]2C3)cc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H16F3N3O2/c19-18(20,21)11-3-6-14(22-8-11)17(25)24-12-4-1-10(2-5-12)16-15-7-13(26-16)9-23-15/h1-6,8,13,15-16,23H,7,9H2,(H,24,25)/t13-,15-,16+/m1/s1
InChIKeyJMIIMGQHSNSEMM-BMFZPTHFSA-N
MW363.34 g/mol
LogP3.15
Rot. Bonds3

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

N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118700380) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118700380
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC NameN-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc([C@@H]2O[C@H]3CN[C@@H]2C3)cc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H16F3N3O2/c19-18(20,21)11-3-6-14(22-8-11)17(25)24-12-4-1-10(2-5-12)16-15-7-13(26-16)9-23-15/h1-6,8,13,15-16,23H,7,9H2,(H,24,25)/t13-,15-,16+/m1/s1
InChIKeyJMIIMGQHSNSEMM-BMFZPTHFSA-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-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 118700380) is N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide is O=C(Nc1ccc([C@@H]2O[C@H]3CN[C@@H]2C3)cc1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is JMIIMGQHSNSEMM-BMFZPTHFSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c19-18(20,21)11-3-6-14(22-8-11)17(25)24-12-4-1-10(2-5-12)16-15-7-13(26-16)9-23-15/h1-6,8,13,15-16,23H,7,9H2,(H,24,25)/t13-,15-,16+/m1/s1.
What are the key properties of N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyridine-2-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-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118700380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).