4-[(1S)-1,2-dihydroxyethyl]-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide

C21H17F3N2O4 — CID 56943366

IUPAC4-[(1S)-1,2-dihydroxyethyl]-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
SMILESNC(=O)c1cc([C@H](O)CO)cc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C21H17F3N2O4/c22-21(23,24)14-3-7-16(8-4-14)30-15-5-1-12(2-6-15)17-9-13(19(28)11-27)10-18(26-17)20(25)29/h1-10,19,27-28H,11H2,(H2,25,29)/t19-/m1/s1
InChIKeyCFUKJOSPOUYOEC-LJQANCHMSA-N
MW418.37 g/mol
LogP3.68
Rot. Bonds6

About 4-[(1S)-1,2-dihydroxyethyl]-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide

4-[(1S)-1,2-dihydroxyethyl]-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide (PubChem CID 56943366) has the molecular formula C21H17F3N2O4 and a molecular weight of 418.37 g/mol. Its IUPAC name is 4-[(1S)-1,2-dihydroxyethyl]-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[(1S)-1,2-dihydroxyethyl]-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
PubChem CID56943366
Molecular FormulaC21H17F3N2O4
Molecular Weight418.37 g/mol
Exact Mass418.11
IUPAC Name4-[(1S)-1,2-dihydroxyethyl]-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
SMILESNC(=O)c1cc([C@H](O)CO)cc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C21H17F3N2O4/c22-21(23,24)14-3-7-16(8-4-14)30-15-5-1-12(2-6-15)17-9-13(19(28)11-27)10-18(26-17)20(25)29/h1-10,19,27-28H,11H2,(H2,25,29)/t19-/m1/s1
InChIKeyCFUKJOSPOUYOEC-LJQANCHMSA-N
XLogP3.68
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1,2-dihydroxyethyl]-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The IUPAC name of 4-[(1S)-1,2-dihydroxyethyl]-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide (CID 56943366) is 4-[(1S)-1,2-dihydroxyethyl]-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[(1S)-1,2-dihydroxyethyl]-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[(1S)-1,2-dihydroxyethyl]-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide is NC(=O)c1cc([C@H](O)CO)cc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1.
What is the InChIKey of 4-[(1S)-1,2-dihydroxyethyl]-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The InChIKey is CFUKJOSPOUYOEC-LJQANCHMSA-N. The full InChI is InChI=1S/C21H17F3N2O4/c22-21(23,24)14-3-7-16(8-4-14)30-15-5-1-12(2-6-15)17-9-13(19(28)11-27)10-18(26-17)20(25)29/h1-10,19,27-28H,11H2,(H2,25,29)/t19-/m1/s1.
What are the key properties of 4-[(1S)-1,2-dihydroxyethyl]-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
4-[(1S)-1,2-dihydroxyethyl]-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide has a molecular weight of 418.37 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1,2-dihydroxyethyl]-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 56943366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).