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

C23H21ClFN7O2 — CID 135450647

IUPAC4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)CC1
InChIInChI=1S/C23H21ClFN7O2/c24-16-3-1-2-14(12-16)13-32-21-19(29-30-32)22(33)28-20(27-21)15-8-10-31(11-9-15)23(34)26-18-6-4-17(25)5-7-18/h1-7,12,15H,8-11,13H2,(H,26,34)(H,27,28,33)
InChIKeyFWIMGCPNVJGLRK-UHFFFAOYSA-N
MW481.92 g/mol
LogP3.77
Rot. Bonds4

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

4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide (PubChem CID 135450647) has the molecular formula C23H21ClFN7O2 and a molecular weight of 481.92 g/mol. Its IUPAC name is 4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide
PubChem CID135450647
Molecular FormulaC23H21ClFN7O2
Molecular Weight481.92 g/mol
Exact Mass481.14
IUPAC Name4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)CC1
InChIInChI=1S/C23H21ClFN7O2/c24-16-3-1-2-14(12-16)13-32-21-19(29-30-32)22(33)28-20(27-21)15-8-10-31(11-9-15)23(34)26-18-6-4-17(25)5-7-18/h1-7,12,15H,8-11,13H2,(H,26,34)(H,27,28,33)
InChIKeyFWIMGCPNVJGLRK-UHFFFAOYSA-N
XLogP3.77
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(4-fluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide (CID 135450647) is 4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-fluorophenyl)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-(4-fluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide is O=C(Nc1ccc(F)cc1)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)CC1.
What is the InChIKey of 4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide?
The InChIKey is FWIMGCPNVJGLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN7O2/c24-16-3-1-2-14(12-16)13-32-21-19(29-30-32)22(33)28-20(27-21)15-8-10-31(11-9-15)23(34)26-18-6-4-17(25)5-7-18/h1-7,12,15H,8-11,13H2,(H,26,34)(H,27,28,33).
What are the key properties of 4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide?
4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide has a molecular weight of 481.92 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-(4-fluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 135450647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).