4-[2-[[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]ethyl]benzoic acid

C20H20FN5O3 — CID 119168903

IUPAC4-[2-[[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]ethyl]benzoic acid
SMILESCc1nnnn1C(Cc1cccc(F)c1)C(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H20FN5O3/c1-13-23-24-25-26(13)18(12-15-3-2-4-17(21)11-15)19(27)22-10-9-14-5-7-16(8-6-14)20(28)29/h2-8,11,18H,9-10,12H2,1H3,(H,22,27)(H,28,29)
InChIKeyOIPIPNVTVGGPPX-UHFFFAOYSA-N
MW397.41 g/mol
LogP1.96
Rot. Bonds8

About 4-[2-[[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]ethyl]benzoic acid

4-[2-[[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]ethyl]benzoic acid (PubChem CID 119168903) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is 4-[2-[[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]ethyl]benzoic acid
PubChem CID119168903
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name4-[2-[[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]ethyl]benzoic acid
SMILESCc1nnnn1C(Cc1cccc(F)c1)C(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H20FN5O3/c1-13-23-24-25-26(13)18(12-15-3-2-4-17(21)11-15)19(27)22-10-9-14-5-7-16(8-6-14)20(28)29/h2-8,11,18H,9-10,12H2,1H3,(H,22,27)(H,28,29)
InChIKeyOIPIPNVTVGGPPX-UHFFFAOYSA-N
XLogP1.96
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]-2-methylpropanoic acid
CID 119237695
3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(4-propylphenyl)propanamide
CID 112828978
3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(2-pyridin-3-ylethyl)propanamide
CID 86994053
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide
CID 166416460
(2R)-3-(3-fluorophenyl)-N-[(1R)-4-hydroxy-1-phenylbutyl]-2-(5-methyltetrazol-1-yl)propanamide
CID 97075096
3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
CID 55878063
3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(oxolan-3-ylmethyl)propanamide
CID 51082128
3-(3-fluorophenyl)-N-(2-methylpiperidin-3-yl)-2-(5-methyltetrazol-1-yl)propanamide
CID 120575920
N-[2-(aminomethyl)cyclopentyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide
CID 119602128
3-(4-fluorophenyl)-N-[2-(methylamino)ethyl]-2-(5-methyltetrazol-1-yl)propanamide;hydrochloride
CID 119500200
1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119166807
3-(3-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride
CID 119561159

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]ethyl]benzoic acid (CID 119168903) is 4-[2-[[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]ethyl]benzoic acid is Cc1nnnn1C(Cc1cccc(F)c1)C(=O)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]ethyl]benzoic acid?
The InChIKey is OIPIPNVTVGGPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-13-23-24-25-26(13)18(12-15-3-2-4-17(21)11-15)19(27)22-10-9-14-5-7-16(8-6-14)20(28)29/h2-8,11,18H,9-10,12H2,1H3,(H,22,27)(H,28,29).
What are the key properties of 4-[2-[[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]ethyl]benzoic acid?
4-[2-[[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]ethyl]benzoic acid has a molecular weight of 397.41 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 119168903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).