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

C24H21ClF3N7O2 — CID 135439060

IUPAC4-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C24H21ClF3N7O2/c25-18-4-2-1-3-15(18)13-35-21-19(32-33-35)22(36)31-20(30-21)14-9-11-34(12-10-14)23(37)29-17-7-5-16(6-8-17)24(26,27)28/h1-8,14H,9-13H2,(H,29,37)(H,30,31,36)
InChIKeySKWHAHNDWJREJG-UHFFFAOYSA-N
MW531.93 g/mol
LogP4.65
Rot. Bonds4

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

4-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 135439060) has the molecular formula C24H21ClF3N7O2 and a molecular weight of 531.93 g/mol. Its IUPAC name is 4-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID135439060
Molecular FormulaC24H21ClF3N7O2
Molecular Weight531.93 g/mol
Exact Mass531.14
IUPAC Name4-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C24H21ClF3N7O2/c25-18-4-2-1-3-15(18)13-35-21-19(32-33-35)22(36)31-20(30-21)14-9-11-34(12-10-14)23(37)29-17-7-5-16(6-8-17)24(26,27)28/h1-8,14H,9-13H2,(H,29,37)(H,30,31,36)
InChIKeySKWHAHNDWJREJG-UHFFFAOYSA-N
XLogP4.65
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.93
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 135439060) is 4-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1.
What is the InChIKey of 4-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is SKWHAHNDWJREJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N7O2/c25-18-4-2-1-3-15(18)13-35-21-19(32-33-35)22(36)31-20(30-21)14-9-11-34(12-10-14)23(37)29-17-7-5-16(6-8-17)24(26,27)28/h1-8,14H,9-13H2,(H,29,37)(H,30,31,36).
What are the key properties of 4-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
4-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 531.93 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 135439060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).