2-chloro-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluorobenzamide

C17H18ClFN4O2 — CID 91772400

IUPAC2-chloro-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluorobenzamide
SMILESO=C(NC1CC(c2nnc(CO)n2C2CC2)C1)c1ccc(F)cc1Cl
InChIInChI=1S/C17H18ClFN4O2/c18-14-7-10(19)1-4-13(14)17(25)20-11-5-9(6-11)16-22-21-15(8-24)23(16)12-2-3-12/h1,4,7,9,11-12,24H,2-3,5-6,8H2,(H,20,25)
InChIKeyLVAMSJWPACHSOB-UHFFFAOYSA-N
MW364.81 g/mol
LogP2.57
Rot. Bonds5

About 2-chloro-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluorobenzamide

2-chloro-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluorobenzamide (PubChem CID 91772400) has the molecular formula C17H18ClFN4O2 and a molecular weight of 364.81 g/mol. Its IUPAC name is 2-chloro-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluorobenzamide
PubChem CID91772400
Molecular FormulaC17H18ClFN4O2
Molecular Weight364.81 g/mol
Exact Mass364.11
IUPAC Name2-chloro-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluorobenzamide
SMILESO=C(NC1CC(c2nnc(CO)n2C2CC2)C1)c1ccc(F)cc1Cl
InChIInChI=1S/C17H18ClFN4O2/c18-14-7-10(19)1-4-13(14)17(25)20-11-5-9(6-11)16-22-21-15(8-24)23(16)12-2-3-12/h1,4,7,9,11-12,24H,2-3,5-6,8H2,(H,20,25)
InChIKeyLVAMSJWPACHSOB-UHFFFAOYSA-N
XLogP2.57
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-chloro-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluorobenzamide?
The IUPAC name of 2-chloro-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluorobenzamide (CID 91772400) is 2-chloro-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluorobenzamide is O=C(NC1CC(c2nnc(CO)n2C2CC2)C1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluorobenzamide?
The InChIKey is LVAMSJWPACHSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O2/c18-14-7-10(19)1-4-13(14)17(25)20-11-5-9(6-11)16-22-21-15(8-24)23(16)12-2-3-12/h1,4,7,9,11-12,24H,2-3,5-6,8H2,(H,20,25).
What are the key properties of 2-chloro-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluorobenzamide?
2-chloro-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluorobenzamide has a molecular weight of 364.81 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluorobenzamide is sourced from PubChem (CID 91772400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).