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

C27H32ClFN4O2 — CID 159591443

IUPAC4-(3-chlorophenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
SMILESCC(C)CC(=O)Cc1nn(-c2ccc(CCN3CCC(F)CC3)cc2)c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C27H32ClFN4O2/c1-19(2)16-25(34)18-26-30-33(27(35)32(26)24-5-3-4-21(28)17-24)23-8-6-20(7-9-23)10-13-31-14-11-22(29)12-15-31/h3-9,17,19,22H,10-16,18H2,1-2H3
InChIKeyMKHHJSAUWCRYDB-UHFFFAOYSA-N
MW499.03 g/mol
LogP4.81
Rot. Bonds9

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

4-(3-chlorophenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one (PubChem CID 159591443) has the molecular formula C27H32ClFN4O2 and a molecular weight of 499.03 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
PubChem CID159591443
Molecular FormulaC27H32ClFN4O2
Molecular Weight499.03 g/mol
Exact Mass498.22
IUPAC Name4-(3-chlorophenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
SMILESCC(C)CC(=O)Cc1nn(-c2ccc(CCN3CCC(F)CC3)cc2)c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C27H32ClFN4O2/c1-19(2)16-25(34)18-26-30-33(27(35)32(26)24-5-3-4-21(28)17-24)23-8-6-20(7-9-23)10-13-31-14-11-22(29)12-15-31/h3-9,17,19,22H,10-16,18H2,1-2H3
InChIKeyMKHHJSAUWCRYDB-UHFFFAOYSA-N
XLogP4.81
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.03
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-chlorophenyl)-5-(4-methyl-2-oxopentyl)-2-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]-1,2,4-triazol-3-one
CID 147097389
4-(3-chlorophenyl)-5-(4-methyl-2-oxopentyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,2,4-triazol-3-one
CID 161233381
4-(3-chlorophenyl)-5-(4,4-dimethyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one
CID 161307799
2-[4-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
CID 86581452
4-(3-methoxyphenyl)-5-(4-methyl-2-oxopentyl)-2-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]-1,2,4-triazol-3-one
CID 146813823
2-[4-(3-chlorophenyl)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
CID 90370422
2-[4-(3-chlorophenyl)-1-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
CID 71555434
2-[4-(3-chlorophenyl)-1-[4-[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
CID 90370524
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
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
N-tert-butyl-2-[4-(3-chlorophenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-3-yl]acetamide
CID 90370534
3-[4-(4-methyl-2-oxopentyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]benzonitrile
CID 161182578

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one?
The IUPAC name of 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) is 4-(3-chlorophenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(3-chlorophenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-(3-chlorophenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one is CC(C)CC(=O)Cc1nn(-c2ccc(CCN3CCC(F)CC3)cc2)c(=O)n1-c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one?
The InChIKey is MKHHJSAUWCRYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN4O2/c1-19(2)16-25(34)18-26-30-33(27(35)32(26)24-5-3-4-21(28)17-24)23-8-6-20(7-9-23)10-13-31-14-11-22(29)12-15-31/h3-9,17,19,22H,10-16,18H2,1-2H3.
What are the key properties of 4-(3-chlorophenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one?
4-(3-chlorophenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one has a molecular weight of 499.03 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 159591443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).