5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]-2,3-dihydro-1-benzofuran-7-carboxylic acid

C23H21F2N5O5 — CID 54591150

IUPAC5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]-2,3-dihydro-1-benzofuran-7-carboxylic acid
SMILESO=C(O)c1cc(N(C(=O)n2nnn(-c3c(F)cccc3F)c2=O)C2CCCCC2)cc2c1OCC2
InChIInChI=1S/C23H21F2N5O5/c24-17-7-4-8-18(25)19(17)29-23(34)30(27-26-29)22(33)28(14-5-2-1-3-6-14)15-11-13-9-10-35-20(13)16(12-15)21(31)32/h4,7-8,11-12,14H,1-3,5-6,9-10H2,(H,31,32)
InChIKeyLPYAWRJYLKUENX-UHFFFAOYSA-N
MW485.45 g/mol
LogP3.15
Rot. Bonds4

About 5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]-2,3-dihydro-1-benzofuran-7-carboxylic acid

5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]-2,3-dihydro-1-benzofuran-7-carboxylic acid (PubChem CID 54591150) has the molecular formula C23H21F2N5O5 and a molecular weight of 485.45 g/mol. Its IUPAC name is 5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]-2,3-dihydro-1-benzofuran-7-carboxylic acid.

Molecular Properties

Compound Name5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]-2,3-dihydro-1-benzofuran-7-carboxylic acid
PubChem CID54591150
Molecular FormulaC23H21F2N5O5
Molecular Weight485.45 g/mol
Exact Mass485.15
IUPAC Name5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]-2,3-dihydro-1-benzofuran-7-carboxylic acid
SMILESO=C(O)c1cc(N(C(=O)n2nnn(-c3c(F)cccc3F)c2=O)C2CCCCC2)cc2c1OCC2
InChIInChI=1S/C23H21F2N5O5/c24-17-7-4-8-18(25)19(17)29-23(34)30(27-26-29)22(33)28(14-5-2-1-3-6-14)15-11-13-9-10-35-20(13)16(12-15)21(31)32/h4,7-8,11-12,14H,1-3,5-6,9-10H2,(H,31,32)
InChIKeyLPYAWRJYLKUENX-UHFFFAOYSA-N
XLogP3.15
TPSA119.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid
CID 58502231
5-[cyclohexyl-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]-5-oxotetrazole-1-carbonyl]amino]-2-(2-methoxyethoxy)benzoic acid
CID 58501933
N-cyclohexyl-4-(2,6-difluorophenyl)-N-(4-methyl-2-phenoxyphenyl)-5-oxotetrazole-1-carboxamide
CID 58501912
3-[cyclopropyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid
CID 58502138
N-cyclopentyl-4-(2-fluoro-6-methoxyphenyl)-N-[3-[hydroxy-(hydroxyamino)methyl]-4-methoxyphenyl]-5-oxotetrazole-1-carboxamide
CID 88888546
5-(N-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]anilino)-2-methoxybenzoic acid
CID 126498993
N-(4-chloro-3-methylphenyl)-4-(2,6-difluorophenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide;5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]-2-methylbenzoic acid;bis(4-(2,6-difluorophenyl)-N-(2,4-dimethylphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide);bis(4-(2,6-difluorophenyl)-N-(2-fluoro-4-methylphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide);4-(2,6-difluorophenyl)-N-(3-methoxy-5-methylphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide;4-(2,6-difluorophenyl)-N-(3-methylphenyl)-5-oxo-N-pentan-3-yltetrazole-1-carboxamide
CID 157202871
4-(2,6-difluorophenyl)-N-methyl-5-oxo-N-[4-(2-phenylethynyl)phenyl]tetrazole-1-carboxamide
CID 58502052
N-(3-aminopropyl)-N-cyclohexyl-4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carboxamide
CID 70668249
N-cyclohexyl-4-(2,6-dichlorophenyl)-N-(furan-2-ylmethyl)-5-oxotetrazole-1-carboxamide
CID 58502092
5-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 69167894
7-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 56798632

Frequently Asked Questions

What is the IUPAC name of 5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]-2,3-dihydro-1-benzofuran-7-carboxylic acid?
The IUPAC name of 5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]-2,3-dihydro-1-benzofuran-7-carboxylic acid (CID 54591150) is 5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]-2,3-dihydro-1-benzofuran-7-carboxylic acid.
What is the SMILES notation for 5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]-2,3-dihydro-1-benzofuran-7-carboxylic acid?
The canonical SMILES for 5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]-2,3-dihydro-1-benzofuran-7-carboxylic acid is O=C(O)c1cc(N(C(=O)n2nnn(-c3c(F)cccc3F)c2=O)C2CCCCC2)cc2c1OCC2.
What is the InChIKey of 5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]-2,3-dihydro-1-benzofuran-7-carboxylic acid?
The InChIKey is LPYAWRJYLKUENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O5/c24-17-7-4-8-18(25)19(17)29-23(34)30(27-26-29)22(33)28(14-5-2-1-3-6-14)15-11-13-9-10-35-20(13)16(12-15)21(31)32/h4,7-8,11-12,14H,1-3,5-6,9-10H2,(H,31,32).
What are the key properties of 5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]-2,3-dihydro-1-benzofuran-7-carboxylic acid?
5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]-2,3-dihydro-1-benzofuran-7-carboxylic acid has a molecular weight of 485.45 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]-2,3-dihydro-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 54591150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).