3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C24H22ClFN6O3 — CID 135481296

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1cccc(C(=O)N2CCC(c3nc4c(nnn4Cc4c(F)cccc4Cl)c(=O)[nH]3)CC2)c1
InChIInChI=1S/C24H22ClFN6O3/c1-35-16-5-2-4-15(12-16)24(34)31-10-8-14(9-11-31)21-27-22-20(23(33)28-21)29-30-32(22)13-17-18(25)6-3-7-19(17)26/h2-7,12,14H,8-11,13H2,1H3,(H,27,28,33)
InChIKeyUGTZTQCIWMLEMN-UHFFFAOYSA-N
MW496.93 g/mol
LogP3.38
Rot. Bonds5

About 3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135481296) has the molecular formula C24H22ClFN6O3 and a molecular weight of 496.93 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135481296
Molecular FormulaC24H22ClFN6O3
Molecular Weight496.93 g/mol
Exact Mass496.14
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1cccc(C(=O)N2CCC(c3nc4c(nnn4Cc4c(F)cccc4Cl)c(=O)[nH]3)CC2)c1
InChIInChI=1S/C24H22ClFN6O3/c1-35-16-5-2-4-15(12-16)24(34)31-10-8-14(9-11-31)21-27-22-20(23(33)28-21)29-30-32(22)13-17-18(25)6-3-7-19(17)26/h2-7,12,14H,8-11,13H2,1H3,(H,27,28,33)
InChIKeyUGTZTQCIWMLEMN-UHFFFAOYSA-N
XLogP3.38
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.93
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2,6-dichlorophenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417874
3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417870
3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135481308
3-benzyl-5-[1-(3-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470113
3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470114
5-[1-(3-chlorobenzoyl)piperidin-4-yl]-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477501
3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135473551
5-(1-benzoylpiperidin-4-yl)-3-[(2-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135473414
5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135418152
5-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-[(3-ethoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584693
5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135450414
N-[4-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 135418164

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135481296) is 3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is COc1cccc(C(=O)N2CCC(c3nc4c(nnn4Cc4c(F)cccc4Cl)c(=O)[nH]3)CC2)c1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is UGTZTQCIWMLEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O3/c1-35-16-5-2-4-15(12-16)24(34)31-10-8-14(9-11-31)21-27-22-20(23(33)28-21)29-30-32(22)13-17-18(25)6-3-7-19(17)26/h2-7,12,14H,8-11,13H2,1H3,(H,27,28,33).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 496.93 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135481296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).