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

C18H16F3N3O2 — CID 118700382

IUPACN-[4-[(1R,3S,4R)-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+/m1/s1
InChIKeyBUUVIVMQUHMLAI-FMKPAKJESA-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]-6-(trifluoromethyl)pyridine-3-carboxamide

N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 118700382) 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]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID118700382
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]-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+/m1/s1
InChIKeyBUUVIVMQUHMLAI-FMKPAKJESA-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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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]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 118700382) is N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[(1R,3S,4R)-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-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is BUUVIVMQUHMLAI-FMKPAKJESA-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+/m1/s1.
What are the key properties of N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[4-[(1R,3S,4R)-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-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 118700382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).