N-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide

C27H28F3N3O5 — CID 134609416

IUPACN-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cncc(C(F)(F)F)c2)cc1-c1cc(OC[C@H](O)CO)nc(C2CCOCC2)c1
InChIInChI=1S/C27H28F3N3O5/c1-16-2-3-21(32-26(36)19-8-20(13-31-12-19)27(28,29)30)11-23(16)18-9-24(17-4-6-37-7-5-17)33-25(10-18)38-15-22(35)14-34/h2-3,8-13,17,22,34-35H,4-7,14-15H2,1H3,(H,32,36)/t22-/m1/s1
InChIKeyZDCWZMLYGOAMLZ-JOCHJYFZSA-N
MW531.53 g/mol
LogP4.35
Rot. Bonds8

About N-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide

N-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 134609416) has the molecular formula C27H28F3N3O5 and a molecular weight of 531.53 g/mol. Its IUPAC name is N-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID134609416
Molecular FormulaC27H28F3N3O5
Molecular Weight531.53 g/mol
Exact Mass531.20
IUPAC NameN-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cncc(C(F)(F)F)c2)cc1-c1cc(OC[C@H](O)CO)nc(C2CCOCC2)c1
InChIInChI=1S/C27H28F3N3O5/c1-16-2-3-21(32-26(36)19-8-20(13-31-12-19)27(28,29)30)11-23(16)18-9-24(17-4-6-37-7-5-17)33-25(10-18)38-15-22(35)14-34/h2-3,8-13,17,22,34-35H,4-7,14-15H2,1H3,(H,32,36)/t22-/m1/s1
InChIKeyZDCWZMLYGOAMLZ-JOCHJYFZSA-N
XLogP4.35
TPSA113.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.53
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 134609416) is N-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is Cc1ccc(NC(=O)c2cncc(C(F)(F)F)c2)cc1-c1cc(OC[C@H](O)CO)nc(C2CCOCC2)c1.
What is the InChIKey of N-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is ZDCWZMLYGOAMLZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H28F3N3O5/c1-16-2-3-21(32-26(36)19-8-20(13-31-12-19)27(28,29)30)11-23(16)18-9-24(17-4-6-37-7-5-17)33-25(10-18)38-15-22(35)14-34/h2-3,8-13,17,22,34-35H,4-7,14-15H2,1H3,(H,32,36)/t22-/m1/s1.
What are the key properties of N-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
N-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 531.53 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 134609416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).