4-fluoro-N-[4-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide

C20H21FN6O3 — CID 656171

IUPAC4-fluoro-N-[4-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide
SMILESCOCCCNC(=O)Cn1nnc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)n1
InChIInChI=1S/C20H21FN6O3/c1-30-12-2-11-22-18(28)13-27-25-19(24-26-27)14-5-9-17(10-6-14)23-20(29)15-3-7-16(21)8-4-15/h3-10H,2,11-13H2,1H3,(H,22,28)(H,23,29)
InChIKeyXGNQGGMOLRKSFO-UHFFFAOYSA-N
MW412.43 g/mol
LogP1.88
Rot. Bonds9

About 4-fluoro-N-[4-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide

4-fluoro-N-[4-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide (PubChem CID 656171) has the molecular formula C20H21FN6O3 and a molecular weight of 412.43 g/mol. Its IUPAC name is 4-fluoro-N-[4-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide
PubChem CID656171
Molecular FormulaC20H21FN6O3
Molecular Weight412.43 g/mol
Exact Mass412.17
IUPAC Name4-fluoro-N-[4-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide
SMILESCOCCCNC(=O)Cn1nnc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)n1
InChIInChI=1S/C20H21FN6O3/c1-30-12-2-11-22-18(28)13-27-25-19(24-26-27)14-5-9-17(10-6-14)23-20(29)15-3-7-16(21)8-4-15/h3-10H,2,11-13H2,1H3,(H,22,28)(H,23,29)
InChIKeyXGNQGGMOLRKSFO-UHFFFAOYSA-N
XLogP1.88
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-fluoro-N-[4-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide (CID 656171) is 4-fluoro-N-[4-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide is COCCCNC(=O)Cn1nnc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)n1.
What is the InChIKey of 4-fluoro-N-[4-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide?
The InChIKey is XGNQGGMOLRKSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O3/c1-30-12-2-11-22-18(28)13-27-25-19(24-26-27)14-5-9-17(10-6-14)23-20(29)15-3-7-16(21)8-4-15/h3-10H,2,11-13H2,1H3,(H,22,28)(H,23,29).
What are the key properties of 4-fluoro-N-[4-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide?
4-fluoro-N-[4-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide has a molecular weight of 412.43 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide is sourced from PubChem (CID 656171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).