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

C25H29FN4O2 — CID 91810096

IUPAC3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C25H29FN4O2/c1-25(2,3)20-8-6-19(7-9-20)23(31)29-14-12-18(13-15-29)22-27-28-24(32)30(22)16-17-4-10-21(26)11-5-17/h4-11,18H,12-16H2,1-3H3,(H,28,32)
InChIKeyYGBADNSPKVXPMR-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.08
Rot. Bonds4

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

3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 91810096) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID91810096
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C25H29FN4O2/c1-25(2,3)20-8-6-19(7-9-20)23(31)29-14-12-18(13-15-29)22-27-28-24(32)30(22)16-17-4-10-21(26)11-5-17/h4-11,18H,12-16H2,1-3H3,(H,28,32)
InChIKeyYGBADNSPKVXPMR-UHFFFAOYSA-N
XLogP4.08
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

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
3-[1-(3-Fluoro-4-methylbenzoyl)piperidin-4-YL]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890666
5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91810006
N-{3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}-4-fluorobenzamide
CID 56713233
4-cyclopropyl-3-(1-(2,4-difluorobenzoyl)piperidin-4-yl)-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 73167676
5-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-(4-methylbenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809881
5-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-(4-methylbenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809949

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one (CID 91810096) is 3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one is CC(C)(C)c1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is YGBADNSPKVXPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-25(2,3)20-8-6-19(7-9-20)23(31)29-14-12-18(13-15-29)22-27-28-24(32)30(22)16-17-4-10-21(26)11-5-17/h4-11,18H,12-16H2,1-3H3,(H,28,32).
What are the key properties of 3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 436.53 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91810096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).