N-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl]phenyl]-5-(trifluoromethyl)pyridin-2-amine

C18H18F3N3O — CID 118550794

IUPACN-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl]phenyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1ccc(Nc2ccc(C[C@]34CN[C@H](CO3)C4)cc2)nc1
InChIInChI=1S/C18H18F3N3O/c19-18(20,21)13-3-6-16(22-9-13)24-14-4-1-12(2-5-14)7-17-8-15(10-25-17)23-11-17/h1-6,9,15,23H,7-8,10-11H2,(H,22,24)/t15-,17-/m0/s1
InChIKeyOKHQSCCSCNQQNO-RDJZCZTQSA-N
MW349.36 g/mol
LogP3.52
Rot. Bonds4

About N-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl]phenyl]-5-(trifluoromethyl)pyridin-2-amine

N-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl]phenyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 118550794) has the molecular formula C18H18F3N3O and a molecular weight of 349.36 g/mol. Its IUPAC name is N-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl]phenyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl]phenyl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID118550794
Molecular FormulaC18H18F3N3O
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC NameN-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl]phenyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1ccc(Nc2ccc(C[C@]34CN[C@H](CO3)C4)cc2)nc1
InChIInChI=1S/C18H18F3N3O/c19-18(20,21)13-3-6-16(22-9-13)24-14-4-1-12(2-5-14)7-17-8-15(10-25-17)23-11-17/h1-6,9,15,23H,7-8,10-11H2,(H,22,24)/t15-,17-/m0/s1
InChIKeyOKHQSCCSCNQQNO-RDJZCZTQSA-N
XLogP3.52
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl]phenyl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl]phenyl]-5-(trifluoromethyl)pyridin-2-amine (CID 118550794) is N-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl]phenyl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl]phenyl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl]phenyl]-5-(trifluoromethyl)pyridin-2-amine is FC(F)(F)c1ccc(Nc2ccc(C[C@]34CN[C@H](CO3)C4)cc2)nc1.
What is the InChIKey of N-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl]phenyl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is OKHQSCCSCNQQNO-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H18F3N3O/c19-18(20,21)13-3-6-16(22-9-13)24-14-4-1-12(2-5-14)7-17-8-15(10-25-17)23-11-17/h1-6,9,15,23H,7-8,10-11H2,(H,22,24)/t15-,17-/m0/s1.
What are the key properties of N-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl]phenyl]-5-(trifluoromethyl)pyridin-2-amine?
N-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl]phenyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 349.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl]phenyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 118550794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).