4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide

C24H23ClFN7O2 — CID 135473419

IUPAC4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4c(F)cccc4Cl)c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C24H23ClFN7O2/c1-14-5-7-16(8-6-14)27-24(35)32-11-9-15(10-12-32)21-28-22-20(23(34)29-21)30-31-33(22)13-17-18(25)3-2-4-19(17)26/h2-8,15H,9-13H2,1H3,(H,27,35)(H,28,29,34)
InChIKeyIKBOEFMVMXFSLQ-UHFFFAOYSA-N
MW495.95 g/mol
LogP4.08
Rot. Bonds4

About 4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide

4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide (PubChem CID 135473419) has the molecular formula C24H23ClFN7O2 and a molecular weight of 495.95 g/mol. Its IUPAC name is 4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide
PubChem CID135473419
Molecular FormulaC24H23ClFN7O2
Molecular Weight495.95 g/mol
Exact Mass495.16
IUPAC Name4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4c(F)cccc4Cl)c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C24H23ClFN7O2/c1-14-5-7-16(8-6-14)27-24(35)32-11-9-15(10-12-32)21-28-22-20(23(34)29-21)30-31-33(22)13-17-18(25)3-2-4-19(17)26/h2-8,15H,9-13H2,1H3,(H,27,35)(H,28,29,34)
InChIKeyIKBOEFMVMXFSLQ-UHFFFAOYSA-N
XLogP4.08
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.95
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide (CID 135473419) is 4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4c(F)cccc4Cl)c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide?
The InChIKey is IKBOEFMVMXFSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN7O2/c1-14-5-7-16(8-6-14)27-24(35)32-11-9-15(10-12-32)21-28-22-20(23(34)29-21)30-31-33(22)13-17-18(25)3-2-4-19(17)26/h2-8,15H,9-13H2,1H3,(H,27,35)(H,28,29,34).
What are the key properties of 4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide?
4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide has a molecular weight of 495.95 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 135473419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).