3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide

C24H23ClFN7O2 — CID 18348841

IUPAC3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide
SMILESO=C(c1cc(Cl)cc(OCCNc2ccncc2)c1)N(CCCn1ncnn1)c1ccc(F)cc1
InChIInChI=1S/C24H23ClFN7O2/c25-19-14-18(15-23(16-19)35-13-10-28-21-6-8-27-9-7-21)24(34)32(22-4-2-20(26)3-5-22)11-1-12-33-30-17-29-31-33/h2-9,14-17H,1,10-13H2,(H,27,28)
InChIKeyZKLPAIPQBLEIMP-UHFFFAOYSA-N
MW495.95 g/mol
LogP4.09
Rot. Bonds11

About 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide

3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide (PubChem CID 18348841) has the molecular formula C24H23ClFN7O2 and a molecular weight of 495.95 g/mol. Its IUPAC name is 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide
PubChem CID18348841
Molecular FormulaC24H23ClFN7O2
Molecular Weight495.95 g/mol
Exact Mass495.16
IUPAC Name3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide
SMILESO=C(c1cc(Cl)cc(OCCNc2ccncc2)c1)N(CCCn1ncnn1)c1ccc(F)cc1
InChIInChI=1S/C24H23ClFN7O2/c25-19-14-18(15-23(16-19)35-13-10-28-21-6-8-27-9-7-21)24(34)32(22-4-2-20(26)3-5-22)11-1-12-33-30-17-29-31-33/h2-9,14-17H,1,10-13H2,(H,27,28)
InChIKeyZKLPAIPQBLEIMP-UHFFFAOYSA-N
XLogP4.09
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.95
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(tetrazol-2-yl)propyl]benzamide?
The IUPAC name of 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide (CID 18348841) is 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide.
What is the SMILES notation for 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide?
The canonical SMILES for 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide is O=C(c1cc(Cl)cc(OCCNc2ccncc2)c1)N(CCCn1ncnn1)c1ccc(F)cc1.
What is the InChIKey of 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide?
The InChIKey is ZKLPAIPQBLEIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN7O2/c25-19-14-18(15-23(16-19)35-13-10-28-21-6-8-27-9-7-21)24(34)32(22-4-2-20(26)3-5-22)11-1-12-33-30-17-29-31-33/h2-9,14-17H,1,10-13H2,(H,27,28).
What are the key properties of 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide?
3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide has a molecular weight of 495.95 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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-(tetrazol-2-yl)propyl]benzamide is sourced from PubChem (CID 18348841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).