N-[3-[4-(hydroxymethyl)-2-pyridinyl]-4-methylphenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

C21H18F3N3O2 — CID 162564124

IUPACN-[3-[4-(hydroxymethyl)-2-pyridinyl]-4-methylphenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(C(F)(F)F)nc2C)cc1-c1cc(CO)ccn1
InChIInChI=1S/C21H18F3N3O2/c1-12-3-4-15(10-17(12)18-9-14(11-28)7-8-25-18)27-20(29)16-5-6-19(21(22,23)24)26-13(16)2/h3-10,28H,11H2,1-2H3,(H,27,29)
InChIKeyNIIYVQQJAMTGIZ-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.52
Rot. Bonds4

About N-[3-[4-(hydroxymethyl)-2-pyridinyl]-4-methylphenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

N-[3-[4-(hydroxymethyl)-2-pyridinyl]-4-methylphenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 162564124) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is N-[3-[4-(hydroxymethyl)-2-pyridinyl]-4-methylphenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(hydroxymethyl)-2-pyridinyl]-4-methylphenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID162564124
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC NameN-[3-[4-(hydroxymethyl)-2-pyridinyl]-4-methylphenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(C(F)(F)F)nc2C)cc1-c1cc(CO)ccn1
InChIInChI=1S/C21H18F3N3O2/c1-12-3-4-15(10-17(12)18-9-14(11-28)7-8-25-18)27-20(29)16-5-6-19(21(22,23)24)26-13(16)2/h3-10,28H,11H2,1-2H3,(H,27,29)
InChIKeyNIIYVQQJAMTGIZ-UHFFFAOYSA-N
XLogP4.52
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(hydroxymethyl)-2-pyridinyl]-4-methylphenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-[4-(hydroxymethyl)-2-pyridinyl]-4-methylphenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 162564124) is N-[3-[4-(hydroxymethyl)-2-pyridinyl]-4-methylphenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[4-(hydroxymethyl)-2-pyridinyl]-4-methylphenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[4-(hydroxymethyl)-2-pyridinyl]-4-methylphenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is Cc1ccc(NC(=O)c2ccc(C(F)(F)F)nc2C)cc1-c1cc(CO)ccn1.
What is the InChIKey of N-[3-[4-(hydroxymethyl)-2-pyridinyl]-4-methylphenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is NIIYVQQJAMTGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-12-3-4-15(10-17(12)18-9-14(11-28)7-8-25-18)27-20(29)16-5-6-19(21(22,23)24)26-13(16)2/h3-10,28H,11H2,1-2H3,(H,27,29).
What are the key properties of N-[3-[4-(hydroxymethyl)-2-pyridinyl]-4-methylphenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[3-[4-(hydroxymethyl)-2-pyridinyl]-4-methylphenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 401.39 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(hydroxymethyl)-2-pyridinyl]-4-methylphenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 162564124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).