2-[4-(3-chloro-4-fluorophenyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide

C26H31ClFN5O2 — CID 86581750

IUPAC2-[4-(3-chloro-4-fluorophenyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cc1nn(-c2ccc(CCN3CCCCC3)cc2)c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C26H31ClFN5O2/c1-18(2)29-25(34)17-24-30-33(26(35)32(24)21-10-11-23(28)22(27)16-21)20-8-6-19(7-9-20)12-15-31-13-4-3-5-14-31/h6-11,16,18H,3-5,12-15,17H2,1-2H3,(H,29,34)
InChIKeyURCHPFOXRRMRNY-UHFFFAOYSA-N
MW500.02 g/mol
LogP3.91
Rot. Bonds8

About 2-[4-(3-chloro-4-fluorophenyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide

2-[4-(3-chloro-4-fluorophenyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide (PubChem CID 86581750) has the molecular formula C26H31ClFN5O2 and a molecular weight of 500.02 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluorophenyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-(3-chloro-4-fluorophenyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
PubChem CID86581750
Molecular FormulaC26H31ClFN5O2
Molecular Weight500.02 g/mol
Exact Mass499.22
IUPAC Name2-[4-(3-chloro-4-fluorophenyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cc1nn(-c2ccc(CCN3CCCCC3)cc2)c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C26H31ClFN5O2/c1-18(2)29-25(34)17-24-30-33(26(35)32(24)21-10-11-23(28)22(27)16-21)20-8-6-19(7-9-20)12-15-31-13-4-3-5-14-31/h6-11,16,18H,3-5,12-15,17H2,1-2H3,(H,29,34)
InChIKeyURCHPFOXRRMRNY-UHFFFAOYSA-N
XLogP3.91
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.02
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide (CID 86581750) is 2-[4-(3-chloro-4-fluorophenyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-(3-chloro-4-fluorophenyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-(3-chloro-4-fluorophenyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)Cc1nn(-c2ccc(CCN3CCCCC3)cc2)c(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[4-(3-chloro-4-fluorophenyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
The InChIKey is URCHPFOXRRMRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN5O2/c1-18(2)29-25(34)17-24-30-33(26(35)32(24)21-10-11-23(28)22(27)16-21)20-8-6-19(7-9-20)12-15-31-13-4-3-5-14-31/h6-11,16,18H,3-5,12-15,17H2,1-2H3,(H,29,34).
What are the key properties of 2-[4-(3-chloro-4-fluorophenyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
2-[4-(3-chloro-4-fluorophenyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide has a molecular weight of 500.02 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-fluorophenyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 86581750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).