4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid

C26H20ClFN6O4 — CID 166633510

IUPAC4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid
SMILESO=C(CN(Cc1ccc(F)cc1)C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H20ClFN6O4/c27-20-6-11-23(34-16-29-31-32-34)19(13-20)5-12-25(36)33(14-17-1-7-21(28)8-2-17)15-24(35)30-22-9-3-18(4-10-22)26(37)38/h1-13,16H,14-15H2,(H,30,35)(H,37,38)/b12-5+
InChIKeyXNTPNICZMUORNW-LFYBBSHMSA-N
MW534.94 g/mol
LogP3.83
Rot. Bonds9

About 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid

4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid (PubChem CID 166633510) has the molecular formula C26H20ClFN6O4 and a molecular weight of 534.94 g/mol. Its IUPAC name is 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid
PubChem CID166633510
Molecular FormulaC26H20ClFN6O4
Molecular Weight534.94 g/mol
Exact Mass534.12
IUPAC Name4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid
SMILESO=C(CN(Cc1ccc(F)cc1)C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H20ClFN6O4/c27-20-6-11-23(34-16-29-31-32-34)19(13-20)5-12-25(36)33(14-17-1-7-21(28)8-2-17)15-24(35)30-22-9-3-18(4-10-22)26(37)38/h1-13,16H,14-15H2,(H,30,35)(H,37,38)/b12-5+
InChIKeyXNTPNICZMUORNW-LFYBBSHMSA-N
XLogP3.83
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.94
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-ethylphenyl)methyl]amino]acetyl]amino]benzoic acid
CID 166633140
4-[[(2S)-3-carboxy-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid
CID 59402175
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid
CID 25166809
3-[3-(4-carboxyanilino)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]benzoic acid
CID 68737529
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-oxidopyridin-1-ium-4-yl)propanoyl]amino]benzoic acid
CID 59402161
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-phenylbutyl]amino]benzoic acid
CID 68735393
[4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamic acid
CID 174598621
4-[[(2S)-4-(4-benzylpiperazin-1-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-oxobutanoyl]amino]benzoic acid
CID 166636491
4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-piperidin-3-ylacetyl]amino]benzoic acid
CID 90908173
4-[[(3S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]benzoic acid
CID 123388739
4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]benzoic acid
CID 78108303
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(4-methylpiperazin-1-yl)-5-oxopentanoyl]amino]benzoic acid
CID 166634137

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid (CID 166633510) is 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid is O=C(CN(Cc1ccc(F)cc1)C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid?
The InChIKey is XNTPNICZMUORNW-LFYBBSHMSA-N. The full InChI is InChI=1S/C26H20ClFN6O4/c27-20-6-11-23(34-16-29-31-32-34)19(13-20)5-12-25(36)33(14-17-1-7-21(28)8-2-17)15-24(35)30-22-9-3-18(4-10-22)26(37)38/h1-13,16H,14-15H2,(H,30,35)(H,37,38)/b12-5+.
What are the key properties of 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid?
4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid has a molecular weight of 534.94 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid is sourced from PubChem (CID 166633510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).