4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(3-cyanophenyl)piperidine-1-carboxamide

C24H21ClN8O2 — CID 135418114

IUPAC4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(3-cyanophenyl)piperidine-1-carboxamide
SMILESN#Cc1cccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[nH]3)CC2)c1
InChIInChI=1S/C24H21ClN8O2/c25-18-5-1-4-16(11-18)14-33-22-20(30-31-33)23(34)29-21(28-22)17-7-9-32(10-8-17)24(35)27-19-6-2-3-15(12-19)13-26/h1-6,11-12,17H,7-10,14H2,(H,27,35)(H,28,29,34)
InChIKeyCWLCGYHWRMXEEF-UHFFFAOYSA-N
MW488.94 g/mol
LogP3.50
Rot. Bonds4

About 4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(3-cyanophenyl)piperidine-1-carboxamide

4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(3-cyanophenyl)piperidine-1-carboxamide (PubChem CID 135418114) has the molecular formula C24H21ClN8O2 and a molecular weight of 488.94 g/mol. Its IUPAC name is 4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(3-cyanophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(3-cyanophenyl)piperidine-1-carboxamide
PubChem CID135418114
Molecular FormulaC24H21ClN8O2
Molecular Weight488.94 g/mol
Exact Mass488.15
IUPAC Name4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(3-cyanophenyl)piperidine-1-carboxamide
SMILESN#Cc1cccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[nH]3)CC2)c1
InChIInChI=1S/C24H21ClN8O2/c25-18-5-1-4-16(11-18)14-33-22-20(30-31-33)23(34)29-21(28-22)17-7-9-32(10-8-17)24(35)27-19-6-2-3-15(12-19)13-26/h1-6,11-12,17H,7-10,14H2,(H,27,35)(H,28,29,34)
InChIKeyCWLCGYHWRMXEEF-UHFFFAOYSA-N
XLogP3.50
TPSA132.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.94
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(3-cyanophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(3-cyanophenyl)piperidine-1-carboxamide (CID 135418114) is 4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(3-cyanophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(3-cyanophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(3-cyanophenyl)piperidine-1-carboxamide is N#Cc1cccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[nH]3)CC2)c1.
What is the InChIKey of 4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(3-cyanophenyl)piperidine-1-carboxamide?
The InChIKey is CWLCGYHWRMXEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN8O2/c25-18-5-1-4-16(11-18)14-33-22-20(30-31-33)23(34)29-21(28-22)17-7-9-32(10-8-17)24(35)27-19-6-2-3-15(12-19)13-26/h1-6,11-12,17H,7-10,14H2,(H,27,35)(H,28,29,34).
What are the key properties of 4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(3-cyanophenyl)piperidine-1-carboxamide?
4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(3-cyanophenyl)piperidine-1-carboxamide has a molecular weight of 488.94 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(3-cyanophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 135418114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).