2-[4-(3-chlorophenyl)-1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide

C26H30ClF2N5O2 — CID 90370454

IUPAC2-[4-(3-chlorophenyl)-1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cc1nn(-c2ccc(CCN3CCC(F)(F)CC3)cc2)c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C26H30ClF2N5O2/c1-18(2)30-24(35)17-23-31-34(25(36)33(23)22-5-3-4-20(27)16-22)21-8-6-19(7-9-21)10-13-32-14-11-26(28,29)12-15-32/h3-9,16,18H,10-15,17H2,1-2H3,(H,30,35)
InChIKeyHELWICBKUMCHMT-UHFFFAOYSA-N
MW518.01 g/mol
LogP4.02
Rot. Bonds8

About 2-[4-(3-chlorophenyl)-1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide

2-[4-(3-chlorophenyl)-1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide (PubChem CID 90370454) has the molecular formula C26H30ClF2N5O2 and a molecular weight of 518.01 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)-1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)-1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
PubChem CID90370454
Molecular FormulaC26H30ClF2N5O2
Molecular Weight518.01 g/mol
Exact Mass517.21
IUPAC Name2-[4-(3-chlorophenyl)-1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cc1nn(-c2ccc(CCN3CCC(F)(F)CC3)cc2)c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C26H30ClF2N5O2/c1-18(2)30-24(35)17-23-31-34(25(36)33(23)22-5-3-4-20(27)16-22)21-8-6-19(7-9-21)10-13-32-14-11-26(28,29)12-15-32/h3-9,16,18H,10-15,17H2,1-2H3,(H,30,35)
InChIKeyHELWICBKUMCHMT-UHFFFAOYSA-N
XLogP4.02
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.01
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(3-chlorophenyl)-1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)-1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-(3-chlorophenyl)-1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide (CID 90370454) is 2-[4-(3-chlorophenyl)-1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-(3-chlorophenyl)-1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-(3-chlorophenyl)-1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)Cc1nn(-c2ccc(CCN3CCC(F)(F)CC3)cc2)c(=O)n1-c1cccc(Cl)c1.
What is the InChIKey of 2-[4-(3-chlorophenyl)-1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
The InChIKey is HELWICBKUMCHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF2N5O2/c1-18(2)30-24(35)17-23-31-34(25(36)33(23)22-5-3-4-20(27)16-22)21-8-6-19(7-9-21)10-13-32-14-11-26(28,29)12-15-32/h3-9,16,18H,10-15,17H2,1-2H3,(H,30,35).
What are the key properties of 2-[4-(3-chlorophenyl)-1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
2-[4-(3-chlorophenyl)-1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide has a molecular weight of 518.01 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)-1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 90370454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).