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

C17H15F3N4O2 — CID 118700349

IUPACN-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc([C@@H]2O[C@H]3CN[C@@H]2C3)cc1)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C17H15F3N4O2/c18-17(19,20)16-21-6-5-12(24-16)15(25)23-10-3-1-9(2-4-10)14-13-7-11(26-14)8-22-13/h1-6,11,13-14,22H,7-8H2,(H,23,25)/t11-,13-,14+/m1/s1
InChIKeyDGGXMLQZNOYCMQ-BNOWGMLFSA-N
MW364.33 g/mol
LogP2.55
Rot. Bonds3

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

N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 118700349) has the molecular formula C17H15F3N4O2 and a molecular weight of 364.33 g/mol. Its IUPAC name is N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
PubChem CID118700349
Molecular FormulaC17H15F3N4O2
Molecular Weight364.33 g/mol
Exact Mass364.11
IUPAC NameN-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc([C@@H]2O[C@H]3CN[C@@H]2C3)cc1)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C17H15F3N4O2/c18-17(19,20)16-21-6-5-12(24-16)15(25)23-10-3-1-9(2-4-10)14-13-7-11(26-14)8-22-13/h1-6,11,13-14,22H,7-8H2,(H,23,25)/t11-,13-,14+/m1/s1
InChIKeyDGGXMLQZNOYCMQ-BNOWGMLFSA-N
XLogP2.55
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (CID 118700349) is N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is O=C(Nc1ccc([C@@H]2O[C@H]3CN[C@@H]2C3)cc1)c1ccnc(C(F)(F)F)n1.
What is the InChIKey of N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The InChIKey is DGGXMLQZNOYCMQ-BNOWGMLFSA-N. The full InChI is InChI=1S/C17H15F3N4O2/c18-17(19,20)16-21-6-5-12(24-16)15(25)23-10-3-1-9(2-4-10)14-13-7-11(26-14)8-22-13/h1-6,11,13-14,22H,7-8H2,(H,23,25)/t11-,13-,14+/m1/s1.
What are the key properties of N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 364.33 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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]-2-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 118700349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).