2-[[(1R)-2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile

C16H14F3N3O2 — CID 95628901

IUPAC2-[[(1R)-2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccccc1[C@H](CO)Nc1nc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C16H14F3N3O2/c1-24-13-5-3-2-4-11(13)12(9-23)21-15-10(8-20)6-7-14(22-15)16(17,18)19/h2-7,12,23H,9H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyKAFZQODCMLSMDS-LBPRGKRZSA-N
MW337.30 g/mol
LogP3.13
Rot. Bonds5

About 2-[[(1R)-2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[[(1R)-2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 95628901) has the molecular formula C16H14F3N3O2 and a molecular weight of 337.30 g/mol. Its IUPAC name is 2-[[(1R)-2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(1R)-2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID95628901
Molecular FormulaC16H14F3N3O2
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Name2-[[(1R)-2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccccc1[C@H](CO)Nc1nc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C16H14F3N3O2/c1-24-13-5-3-2-4-11(13)12(9-23)21-15-10(8-20)6-7-14(22-15)16(17,18)19/h2-7,12,23H,9H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyKAFZQODCMLSMDS-LBPRGKRZSA-N
XLogP3.13
TPSA78.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[[(1R)-2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 95628901) is 2-[[(1R)-2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(1R)-2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[[(1R)-2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccccc1[C@H](CO)Nc1nc(C(F)(F)F)ccc1C#N.
What is the InChIKey of 2-[[(1R)-2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is KAFZQODCMLSMDS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H14F3N3O2/c1-24-13-5-3-2-4-11(13)12(9-23)21-15-10(8-20)6-7-14(22-15)16(17,18)19/h2-7,12,23H,9H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of 2-[[(1R)-2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[[(1R)-2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 337.30 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-2-hydroxy-1-(2-methoxyphenyl)ethyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 95628901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).