3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide

C25H24ClFN6O2 — CID 54410925

IUPAC3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
SMILESO=C(c1cc(Cl)cc(OCCNc2ccncc2)c1)N(CCCc1ncn[nH]1)c1ccc(F)cc1
InChIInChI=1S/C25H24ClFN6O2/c26-19-14-18(15-23(16-19)35-13-11-29-21-7-9-28-10-8-21)25(34)33(22-5-3-20(27)4-6-22)12-1-2-24-30-17-31-32-24/h3-10,14-17H,1-2,11-13H2,(H,28,29)(H,30,31,32)
InChIKeyVUBXPYMMOPFLKT-UHFFFAOYSA-N
MW494.96 g/mol
LogP4.76
Rot. Bonds11

About 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide

3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide (PubChem CID 54410925) has the molecular formula C25H24ClFN6O2 and a molecular weight of 494.96 g/mol. Its IUPAC name is 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
PubChem CID54410925
Molecular FormulaC25H24ClFN6O2
Molecular Weight494.96 g/mol
Exact Mass494.16
IUPAC Name3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
SMILESO=C(c1cc(Cl)cc(OCCNc2ccncc2)c1)N(CCCc1ncn[nH]1)c1ccc(F)cc1
InChIInChI=1S/C25H24ClFN6O2/c26-19-14-18(15-23(16-19)35-13-11-29-21-7-9-28-10-8-21)25(34)33(22-5-3-20(27)4-6-22)12-1-2-24-30-17-31-32-24/h3-10,14-17H,1-2,11-13H2,(H,28,29)(H,30,31,32)
InChIKeyVUBXPYMMOPFLKT-UHFFFAOYSA-N
XLogP4.76
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
The IUPAC name of 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide (CID 54410925) is 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide.
What is the SMILES notation for 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
The canonical SMILES for 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide is O=C(c1cc(Cl)cc(OCCNc2ccncc2)c1)N(CCCc1ncn[nH]1)c1ccc(F)cc1.
What is the InChIKey of 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
The InChIKey is VUBXPYMMOPFLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O2/c26-19-14-18(15-23(16-19)35-13-11-29-21-7-9-28-10-8-21)25(34)33(22-5-3-20(27)4-6-22)12-1-2-24-30-17-31-32-24/h3-10,14-17H,1-2,11-13H2,(H,28,29)(H,30,31,32).
What are the key properties of 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide has a molecular weight of 494.96 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide is sourced from PubChem (CID 54410925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).