5-(4-fluoro-3-methoxyphenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one

C28H34F2N4O3 — CID 147891657

IUPAC5-(4-fluoro-3-methoxyphenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
SMILESCOc1cc(-c2nn(-c3ccc(CCN4CCC(F)CC4)cc3)c(=O)n2CC(=O)CC(C)C)ccc1F
InChIInChI=1S/C28H34F2N4O3/c1-19(2)16-24(35)18-33-27(21-6-9-25(30)26(17-21)37-3)31-34(28(33)36)23-7-4-20(5-8-23)10-13-32-14-11-22(29)12-15-32/h4-9,17,19,22H,10-16,18H2,1-3H3
InChIKeyICKCDLUVMQWWHD-UHFFFAOYSA-N
MW512.60 g/mol
LogP4.44
Rot. Bonds10

About 5-(4-fluoro-3-methoxyphenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one

5-(4-fluoro-3-methoxyphenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one (PubChem CID 147891657) has the molecular formula C28H34F2N4O3 and a molecular weight of 512.60 g/mol. Its IUPAC name is 5-(4-fluoro-3-methoxyphenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-fluoro-3-methoxyphenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
PubChem CID147891657
Molecular FormulaC28H34F2N4O3
Molecular Weight512.60 g/mol
Exact Mass512.26
IUPAC Name5-(4-fluoro-3-methoxyphenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
SMILESCOc1cc(-c2nn(-c3ccc(CCN4CCC(F)CC4)cc3)c(=O)n2CC(=O)CC(C)C)ccc1F
InChIInChI=1S/C28H34F2N4O3/c1-19(2)16-24(35)18-33-27(21-6-9-25(30)26(17-21)37-3)31-34(28(33)36)23-7-4-20(5-8-23)10-13-32-14-11-22(29)12-15-32/h4-9,17,19,22H,10-16,18H2,1-3H3
InChIKeyICKCDLUVMQWWHD-UHFFFAOYSA-N
XLogP4.44
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one
CID 162139024
3-[4-(4-methyl-2-oxopentyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]benzonitrile
CID 161182578
5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-3-one
CID 161345670
2-(5-ethenyl-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 158278704
1-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one
CID 159971276
4-(3-chlorophenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 159591443
1-[2-[4-[2-(4-fluoro-3-methoxyphenyl)-1-(4-methyl-2-oxopentyl)imidazol-4-yl]phenyl]ethyl]azetidine-3-carbonitrile
CID 158540091
2-[3-(4-fluoro-3-methoxyphenyl)-1-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide
CID 56952501
5-(3-chloro-4-fluorophenyl)-2-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 157394979
2-[2-(4-fluoro-3-methoxyphenyl)-4-[4-(2-morpholin-4-ylethyl)phenyl]imidazol-1-yl]-N-propan-2-ylacetamide
CID 86580546
2-[5-(4-fluoro-3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 86581025
2-[3-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]-N-cyclobutylacetamide
CID 56952399

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-methoxyphenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-fluoro-3-methoxyphenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one (CID 147891657) is 5-(4-fluoro-3-methoxyphenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-fluoro-3-methoxyphenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-fluoro-3-methoxyphenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one is COc1cc(-c2nn(-c3ccc(CCN4CCC(F)CC4)cc3)c(=O)n2CC(=O)CC(C)C)ccc1F.
What is the InChIKey of 5-(4-fluoro-3-methoxyphenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one?
The InChIKey is ICKCDLUVMQWWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N4O3/c1-19(2)16-24(35)18-33-27(21-6-9-25(30)26(17-21)37-3)31-34(28(33)36)23-7-4-20(5-8-23)10-13-32-14-11-22(29)12-15-32/h4-9,17,19,22H,10-16,18H2,1-3H3.
What are the key properties of 5-(4-fluoro-3-methoxyphenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one?
5-(4-fluoro-3-methoxyphenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one has a molecular weight of 512.60 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-3-methoxyphenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 147891657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).