N-[4-[3-(2-chloro-4-fluorophenoxy)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide

C20H19ClFN5O3 — CID 55778051

IUPACN-[4-[3-(2-chloro-4-fluorophenoxy)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc(NC(=O)CCOc2ccc(F)cc2Cl)cc1)n1cncn1
InChIInChI=1S/C20H19ClFN5O3/c1-13(27-12-23-11-24-27)20(29)26-16-5-3-15(4-6-16)25-19(28)8-9-30-18-7-2-14(22)10-17(18)21/h2-7,10-13H,8-9H2,1H3,(H,25,28)(H,26,29)
InChIKeyFKHKAZYLOOOROO-UHFFFAOYSA-N
MW431.86 g/mol
LogP3.68
Rot. Bonds8

About N-[4-[3-(2-chloro-4-fluorophenoxy)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide

N-[4-[3-(2-chloro-4-fluorophenoxy)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 55778051) has the molecular formula C20H19ClFN5O3 and a molecular weight of 431.86 g/mol. Its IUPAC name is N-[4-[3-(2-chloro-4-fluorophenoxy)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-[3-(2-chloro-4-fluorophenoxy)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID55778051
Molecular FormulaC20H19ClFN5O3
Molecular Weight431.86 g/mol
Exact Mass431.12
IUPAC NameN-[4-[3-(2-chloro-4-fluorophenoxy)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc(NC(=O)CCOc2ccc(F)cc2Cl)cc1)n1cncn1
InChIInChI=1S/C20H19ClFN5O3/c1-13(27-12-23-11-24-27)20(29)26-16-5-3-15(4-6-16)25-19(28)8-9-30-18-7-2-14(22)10-17(18)21/h2-7,10-13H,8-9H2,1H3,(H,25,28)(H,26,29)
InChIKeyFKHKAZYLOOOROO-UHFFFAOYSA-N
XLogP3.68
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-chloro-4-fluorophenoxy)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[4-[3-(2-chloro-4-fluorophenoxy)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 55778051) is N-[4-[3-(2-chloro-4-fluorophenoxy)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[4-[3-(2-chloro-4-fluorophenoxy)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[4-[3-(2-chloro-4-fluorophenoxy)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide is CC(C(=O)Nc1ccc(NC(=O)CCOc2ccc(F)cc2Cl)cc1)n1cncn1.
What is the InChIKey of N-[4-[3-(2-chloro-4-fluorophenoxy)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is FKHKAZYLOOOROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O3/c1-13(27-12-23-11-24-27)20(29)26-16-5-3-15(4-6-16)25-19(28)8-9-30-18-7-2-14(22)10-17(18)21/h2-7,10-13H,8-9H2,1H3,(H,25,28)(H,26,29).
What are the key properties of N-[4-[3-(2-chloro-4-fluorophenoxy)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
N-[4-[3-(2-chloro-4-fluorophenoxy)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 431.86 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-chloro-4-fluorophenoxy)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 55778051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).