N-cyclopentyl-4-(2-fluoro-6-methoxyphenyl)-N-[3-[hydroxy-(hydroxyamino)methyl]-4-methoxyphenyl]-5-oxotetrazole-1-carboxamide

C22H25FN6O6 — CID 88888546

IUPACN-cyclopentyl-4-(2-fluoro-6-methoxyphenyl)-N-[3-[hydroxy-(hydroxyamino)methyl]-4-methoxyphenyl]-5-oxotetrazole-1-carboxamide
SMILESCOc1ccc(N(C(=O)n2nnn(-c3c(F)cccc3OC)c2=O)C2CCCC2)cc1C(O)NO
InChIInChI=1S/C22H25FN6O6/c1-34-17-11-10-14(12-15(17)20(30)24-33)27(13-6-3-4-7-13)21(31)29-22(32)28(25-26-29)19-16(23)8-5-9-18(19)35-2/h5,8-13,20,24,30,33H,3-4,6-7H2,1-2H3
InChIKeyXDLBIGZQWNBYNQ-UHFFFAOYSA-N
MW488.48 g/mol
LogP1.97
Rot. Bonds7

About N-cyclopentyl-4-(2-fluoro-6-methoxyphenyl)-N-[3-[hydroxy-(hydroxyamino)methyl]-4-methoxyphenyl]-5-oxotetrazole-1-carboxamide

N-cyclopentyl-4-(2-fluoro-6-methoxyphenyl)-N-[3-[hydroxy-(hydroxyamino)methyl]-4-methoxyphenyl]-5-oxotetrazole-1-carboxamide (PubChem CID 88888546) has the molecular formula C22H25FN6O6 and a molecular weight of 488.48 g/mol. Its IUPAC name is N-cyclopentyl-4-(2-fluoro-6-methoxyphenyl)-N-[3-[hydroxy-(hydroxyamino)methyl]-4-methoxyphenyl]-5-oxotetrazole-1-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-4-(2-fluoro-6-methoxyphenyl)-N-[3-[hydroxy-(hydroxyamino)methyl]-4-methoxyphenyl]-5-oxotetrazole-1-carboxamide
PubChem CID88888546
Molecular FormulaC22H25FN6O6
Molecular Weight488.48 g/mol
Exact Mass488.18
IUPAC NameN-cyclopentyl-4-(2-fluoro-6-methoxyphenyl)-N-[3-[hydroxy-(hydroxyamino)methyl]-4-methoxyphenyl]-5-oxotetrazole-1-carboxamide
SMILESCOc1ccc(N(C(=O)n2nnn(-c3c(F)cccc3OC)c2=O)C2CCCC2)cc1C(O)NO
InChIInChI=1S/C22H25FN6O6/c1-34-17-11-10-14(12-15(17)20(30)24-33)27(13-6-3-4-7-13)21(31)29-22(32)28(25-26-29)19-16(23)8-5-9-18(19)35-2/h5,8-13,20,24,30,33H,3-4,6-7H2,1-2H3
InChIKeyXDLBIGZQWNBYNQ-UHFFFAOYSA-N
XLogP1.97
TPSA143.97 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.48
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amidotetrazole', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[cyclopropyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid
CID 58502138
5-[cyclohexyl-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]-5-oxotetrazole-1-carbonyl]amino]-2-(2-methoxyethoxy)benzoic acid
CID 58501933
(4-methoxyphenyl)methyl 4-(N-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]anilino)cyclohexane-1-carboxylate
CID 58502315
2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid
CID 58502231
N-cyclohexyl-4-(2,6-difluorophenyl)-N-(4-methyl-2-phenoxyphenyl)-5-oxotetrazole-1-carboxamide
CID 58501912
benzyl 5-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-phosphanylamino]-2-methoxybenzoate
CID 129100493
N-ethyl-4-(2-fluoro-6-methoxyphenyl)-N-(2-methylphenyl)-5-oxotetrazole-1-carboxamide
CID 58502374
5-(N-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]anilino)-2-methoxybenzoic acid
CID 126498993
5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 54591150
N-(2-butoxy-5-methylphenyl)-4-(2-fluoro-6-methoxyphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide
CID 90076443
benzyl 5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate
CID 58502130
3-[butylsulfanyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid
CID 126499090

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-(2-fluoro-6-methoxyphenyl)-N-[3-[hydroxy-(hydroxyamino)methyl]-4-methoxyphenyl]-5-oxotetrazole-1-carboxamide?
The IUPAC name of N-cyclopentyl-4-(2-fluoro-6-methoxyphenyl)-N-[3-[hydroxy-(hydroxyamino)methyl]-4-methoxyphenyl]-5-oxotetrazole-1-carboxamide (CID 88888546) is N-cyclopentyl-4-(2-fluoro-6-methoxyphenyl)-N-[3-[hydroxy-(hydroxyamino)methyl]-4-methoxyphenyl]-5-oxotetrazole-1-carboxamide.
What is the SMILES notation for N-cyclopentyl-4-(2-fluoro-6-methoxyphenyl)-N-[3-[hydroxy-(hydroxyamino)methyl]-4-methoxyphenyl]-5-oxotetrazole-1-carboxamide?
The canonical SMILES for N-cyclopentyl-4-(2-fluoro-6-methoxyphenyl)-N-[3-[hydroxy-(hydroxyamino)methyl]-4-methoxyphenyl]-5-oxotetrazole-1-carboxamide is COc1ccc(N(C(=O)n2nnn(-c3c(F)cccc3OC)c2=O)C2CCCC2)cc1C(O)NO.
What is the InChIKey of N-cyclopentyl-4-(2-fluoro-6-methoxyphenyl)-N-[3-[hydroxy-(hydroxyamino)methyl]-4-methoxyphenyl]-5-oxotetrazole-1-carboxamide?
The InChIKey is XDLBIGZQWNBYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O6/c1-34-17-11-10-14(12-15(17)20(30)24-33)27(13-6-3-4-7-13)21(31)29-22(32)28(25-26-29)19-16(23)8-5-9-18(19)35-2/h5,8-13,20,24,30,33H,3-4,6-7H2,1-2H3.
What are the key properties of N-cyclopentyl-4-(2-fluoro-6-methoxyphenyl)-N-[3-[hydroxy-(hydroxyamino)methyl]-4-methoxyphenyl]-5-oxotetrazole-1-carboxamide?
N-cyclopentyl-4-(2-fluoro-6-methoxyphenyl)-N-[3-[hydroxy-(hydroxyamino)methyl]-4-methoxyphenyl]-5-oxotetrazole-1-carboxamide has a molecular weight of 488.48 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-(2-fluoro-6-methoxyphenyl)-N-[3-[hydroxy-(hydroxyamino)methyl]-4-methoxyphenyl]-5-oxotetrazole-1-carboxamide is sourced from PubChem (CID 88888546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).