3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one

C22H22F2N4O2 — CID 91809978

IUPAC3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)cc1F
InChIInChI=1S/C22H22F2N4O2/c1-14-2-5-17(12-19(14)24)21(29)27-10-8-16(9-11-27)20-25-26-22(30)28(20)13-15-3-6-18(23)7-4-15/h2-7,12,16H,8-11,13H2,1H3,(H,26,30)
InChIKeyJPRVTCDYILSVFP-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.23
Rot. Bonds4

About 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one

3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 91809978) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID91809978
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)cc1F
InChIInChI=1S/C22H22F2N4O2/c1-14-2-5-17(12-19(14)24)21(29)27-10-8-16(9-11-27)20-25-26-22(30)28(20)13-15-3-6-18(23)7-4-15/h2-7,12,16H,8-11,13H2,1H3,(H,26,30)
InChIKeyJPRVTCDYILSVFP-UHFFFAOYSA-N
XLogP3.23
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione
CID 2378215
5-[1-(3-fluorobenzoyl)piperidin-4-yl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809760
5-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylbenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91890555
5-[1-(3,5-difluorobenzoyl)-4-piperidyl]-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91920084
2-benzyl-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299549
2-benzyl-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299559
5-[1-(3-fluorobenzoyl)piperidin-4-yl]-4-(4-methylbenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809882
5-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809895
5-{1-[(4-chlorophenyl)acetyl]piperidin-4-yl}-4-(4-fluorobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91810074
5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-(4-fluorobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91810096
3-[1-(3-Fluoro-4-methylbenzoyl)piperidin-4-YL]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890666
3-[1-(3-Fluorobenzoyl)piperidin-4-YL]-4-(4-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890672

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one (CID 91809978) is 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one is Cc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)cc1F.
What is the InChIKey of 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is JPRVTCDYILSVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c1-14-2-5-17(12-19(14)24)21(29)27-10-8-16(9-11-27)20-25-26-22(30)28(20)13-15-3-6-18(23)7-4-15/h2-7,12,16H,8-11,13H2,1H3,(H,26,30).
What are the key properties of 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 412.44 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91809978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).