2-chloro-N-[(4,4-difluorocyclohexyl)-hydroxymethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide

C17H17ClF2N4O4 — CID 21093847

IUPAC2-chloro-N-[(4,4-difluorocyclohexyl)-hydroxymethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide
SMILESO=C(NC(O)C1CCC(F)(F)CC1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIInChI=1S/C17H17ClF2N4O4/c18-12-2-1-10(24-16(28)22-13(25)8-21-24)7-11(12)15(27)23-14(26)9-3-5-17(19,20)6-4-9/h1-2,7-9,14,26H,3-6H2,(H,23,27)(H,22,25,28)
InChIKeyQIVRDMOIGJPTAI-UHFFFAOYSA-N
MW414.80 g/mol
LogP1.45
Rot. Bonds4

About 2-chloro-N-[(4,4-difluorocyclohexyl)-hydroxymethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide

2-chloro-N-[(4,4-difluorocyclohexyl)-hydroxymethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide (PubChem CID 21093847) has the molecular formula C17H17ClF2N4O4 and a molecular weight of 414.80 g/mol. Its IUPAC name is 2-chloro-N-[(4,4-difluorocyclohexyl)-hydroxymethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(4,4-difluorocyclohexyl)-hydroxymethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide
PubChem CID21093847
Molecular FormulaC17H17ClF2N4O4
Molecular Weight414.80 g/mol
Exact Mass414.09
IUPAC Name2-chloro-N-[(4,4-difluorocyclohexyl)-hydroxymethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide
SMILESO=C(NC(O)C1CCC(F)(F)CC1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIInChI=1S/C17H17ClF2N4O4/c18-12-2-1-10(24-16(28)22-13(25)8-21-24)7-11(12)15(27)23-14(26)9-3-5-17(19,20)6-4-9/h1-2,7-9,14,26H,3-6H2,(H,23,27)(H,22,25,28)
InChIKeyQIVRDMOIGJPTAI-UHFFFAOYSA-N
XLogP1.45
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.80
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-chloro-N-[(4,4-difluorocyclohexyl)-hydroxymethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide 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-[(4,4-difluorocyclohexyl)-hydroxymethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide?
The IUPAC name of 2-chloro-N-[(4,4-difluorocyclohexyl)-hydroxymethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide (CID 21093847) is 2-chloro-N-[(4,4-difluorocyclohexyl)-hydroxymethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[(4,4-difluorocyclohexyl)-hydroxymethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide?
The canonical SMILES for 2-chloro-N-[(4,4-difluorocyclohexyl)-hydroxymethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide is O=C(NC(O)C1CCC(F)(F)CC1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl.
What is the InChIKey of 2-chloro-N-[(4,4-difluorocyclohexyl)-hydroxymethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide?
The InChIKey is QIVRDMOIGJPTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N4O4/c18-12-2-1-10(24-16(28)22-13(25)8-21-24)7-11(12)15(27)23-14(26)9-3-5-17(19,20)6-4-9/h1-2,7-9,14,26H,3-6H2,(H,23,27)(H,22,25,28).
What are the key properties of 2-chloro-N-[(4,4-difluorocyclohexyl)-hydroxymethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide?
2-chloro-N-[(4,4-difluorocyclohexyl)-hydroxymethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide has a molecular weight of 414.80 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4,4-difluorocyclohexyl)-hydroxymethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide is sourced from PubChem (CID 21093847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).