N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]benzamide

C22H18F3N7O2 — CID 58103055

IUPACN-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]benzamide
SMILESO=C(Nc1cccc(-c2nncn2C2CC2)n1)c1cccc(-n2cnc(C(O)C(F)(F)F)c2)c1
InChIInChI=1S/C22H18F3N7O2/c23-22(24,25)19(33)17-10-31(11-26-17)15-4-1-3-13(9-15)21(34)29-18-6-2-5-16(28-18)20-30-27-12-32(20)14-7-8-14/h1-6,9-12,14,19,33H,7-8H2,(H,28,29,34)
InChIKeyHHNJQIRNAMVSNX-UHFFFAOYSA-N
MW469.43 g/mol
LogP3.71
Rot. Bonds6

About N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]benzamide

N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]benzamide (PubChem CID 58103055) has the molecular formula C22H18F3N7O2 and a molecular weight of 469.43 g/mol. Its IUPAC name is N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]benzamide
PubChem CID58103055
Molecular FormulaC22H18F3N7O2
Molecular Weight469.43 g/mol
Exact Mass469.15
IUPAC NameN-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]benzamide
SMILESO=C(Nc1cccc(-c2nncn2C2CC2)n1)c1cccc(-n2cnc(C(O)C(F)(F)F)c2)c1
InChIInChI=1S/C22H18F3N7O2/c23-22(24,25)19(33)17-10-31(11-26-17)15-4-1-3-13(9-15)21(34)29-18-6-2-5-16(28-18)20-30-27-12-32(20)14-7-8-14/h1-6,9-12,14,19,33H,7-8H2,(H,28,29,34)
InChIKeyHHNJQIRNAMVSNX-UHFFFAOYSA-N
XLogP3.71
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]benzamide?
The IUPAC name of N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]benzamide (CID 58103055) is N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]benzamide.
What is the SMILES notation for N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]benzamide?
The canonical SMILES for N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]benzamide is O=C(Nc1cccc(-c2nncn2C2CC2)n1)c1cccc(-n2cnc(C(O)C(F)(F)F)c2)c1.
What is the InChIKey of N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]benzamide?
The InChIKey is HHNJQIRNAMVSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O2/c23-22(24,25)19(33)17-10-31(11-26-17)15-4-1-3-13(9-15)21(34)29-18-6-2-5-16(28-18)20-30-27-12-32(20)14-7-8-14/h1-6,9-12,14,19,33H,7-8H2,(H,28,29,34).
What are the key properties of N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]benzamide?
N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]benzamide has a molecular weight of 469.43 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-1-yl]benzamide is sourced from PubChem (CID 58103055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).