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

C23H21ClFN7O2 — CID 135459311

IUPAC3-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)C1
InChIInChI=1S/C23H21ClFN7O2/c24-18-6-2-1-4-14(18)13-32-21-19(29-30-32)22(33)28-20(27-21)15-5-3-11-31(12-15)23(34)26-17-9-7-16(25)8-10-17/h1-2,4,6-10,15H,3,5,11-13H2,(H,26,34)(H,27,28,33)
InChIKeyXNFOPTHKHSFXPC-UHFFFAOYSA-N
MW481.92 g/mol
LogP3.77
Rot. Bonds4

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

3-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide (PubChem CID 135459311) has the molecular formula C23H21ClFN7O2 and a molecular weight of 481.92 g/mol. Its IUPAC name is 3-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide
PubChem CID135459311
Molecular FormulaC23H21ClFN7O2
Molecular Weight481.92 g/mol
Exact Mass481.14
IUPAC Name3-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)C1
InChIInChI=1S/C23H21ClFN7O2/c24-18-6-2-1-4-14(18)13-32-21-19(29-30-32)22(33)28-20(27-21)15-5-3-11-31(12-15)23(34)26-17-9-7-16(25)8-10-17/h1-2,4,6-10,15H,3,5,11-13H2,(H,26,34)(H,27,28,33)
InChIKeyXNFOPTHKHSFXPC-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 3-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 3-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide (CID 135459311) is 3-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 3-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 3-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide is O=C(Nc1ccc(F)cc1)N1CCCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)C1.
What is the InChIKey of 3-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide?
The InChIKey is XNFOPTHKHSFXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN7O2/c24-18-6-2-1-4-14(18)13-32-21-19(29-30-32)22(33)28-20(27-21)15-5-3-11-31(12-15)23(34)26-17-9-7-16(25)8-10-17/h1-2,4,6-10,15H,3,5,11-13H2,(H,26,34)(H,27,28,33).
What are the key properties of 3-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide?
3-[3-[(2-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 3-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 135459311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).