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

C20H21FN6O3 — CID 654103

IUPAC4-fluoro-N-[2-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide
SMILESCOCCCNC(=O)Cn1nnc(-c2ccccc2NC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C20H21FN6O3/c1-30-12-4-11-22-18(28)13-27-25-19(24-26-27)16-5-2-3-6-17(16)23-20(29)14-7-9-15(21)10-8-14/h2-3,5-10H,4,11-13H2,1H3,(H,22,28)(H,23,29)
InChIKeyASDJCNDPNJPQCY-UHFFFAOYSA-N
MW412.43 g/mol
LogP1.88
Rot. Bonds9

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

4-fluoro-N-[2-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide (PubChem CID 654103) has the molecular formula C20H21FN6O3 and a molecular weight of 412.43 g/mol. Its IUPAC name is 4-fluoro-N-[2-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide
PubChem CID654103
Molecular FormulaC20H21FN6O3
Molecular Weight412.43 g/mol
Exact Mass412.17
IUPAC Name4-fluoro-N-[2-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide
SMILESCOCCCNC(=O)Cn1nnc(-c2ccccc2NC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C20H21FN6O3/c1-30-12-4-11-22-18(28)13-27-25-19(24-26-27)16-5-2-3-6-17(16)23-20(29)14-7-9-15(21)10-8-14/h2-3,5-10H,4,11-13H2,1H3,(H,22,28)(H,23,29)
InChIKeyASDJCNDPNJPQCY-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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Related Compounds

2-Fluoro-N-{3-[2-(isopropylcarbamoyl-methyl)-2H-tetrazol-5-yl]-phenyl}-benzamide
CID 646056
Cyclopropanecarboxylic acid [2-(2-cyclohexylcarbamoylmethyl-2H-tetrazol-5-yl)-phenyl]-amide
CID 647142
4-Fluoro-N-(4-{2-[(3-methoxy-propylcarbamoyl)-methyl]-2H-tetrazol-5-yl}-phenyl)-benzamide
CID 656171
2-fluoro-N-[4-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide
CID 1452544
2-[5-(2-fluorophenyl)-2H-tetrazol-2-yl]-N-[4-(4-morpholinylcarbonyl)phenyl]acetamide
CID 2224231
4-[[2-[5-(2-fluorophenyl)tetrazol-1-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 16013929
N-[2-(2-phenyltetrazol-5-yl)phenyl]benzamide
CID 134130015
N-[6-(2-aminoanilino)-6-oxohexyl]-4-(2H-tetrazol-5-yl)benzamide
CID 45137735
N-[6-(2-aminoanilino)-6-oxohexyl]-3-(2H-tetrazol-5-yl)benzamide
CID 60207640
N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]acetamide
CID 135372350
3-Methyl-N-{2-[2-(2-morpholin-4-yl-2-oxo-ethyl)-2H-tetrazol-5-yl]-phenyl}-butyramide
CID 650637
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-(5-phenyltetrazol-2-yl)acetamide
CID 7278076

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[2-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide (CID 654103) is 4-fluoro-N-[2-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide is COCCCNC(=O)Cn1nnc(-c2ccccc2NC(=O)c2ccc(F)cc2)n1.
What is the InChIKey of 4-fluoro-N-[2-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide?
The InChIKey is ASDJCNDPNJPQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O3/c1-30-12-4-11-22-18(28)13-27-25-19(24-26-27)16-5-2-3-6-17(16)23-20(29)14-7-9-15(21)10-8-14/h2-3,5-10H,4,11-13H2,1H3,(H,22,28)(H,23,29).
What are the key properties of 4-fluoro-N-[2-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide?
4-fluoro-N-[2-[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-[2-[2-[2-(3-methoxypropylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide is sourced from PubChem (CID 654103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).