N-cyclohexyl-4-(2,6-difluorophenyl)-N-(4-methyl-2-phenoxyphenyl)-5-oxotetrazole-1-carboxamide

C27H25F2N5O3 — CID 58501912

IUPACN-cyclohexyl-4-(2,6-difluorophenyl)-N-(4-methyl-2-phenoxyphenyl)-5-oxotetrazole-1-carboxamide
SMILESCc1ccc(N(C(=O)n2nnn(-c3c(F)cccc3F)c2=O)C2CCCCC2)c(Oc2ccccc2)c1
InChIInChI=1S/C27H25F2N5O3/c1-18-15-16-23(24(17-18)37-20-11-6-3-7-12-20)32(19-9-4-2-5-10-19)26(35)34-27(36)33(30-31-34)25-21(28)13-8-14-22(25)29/h3,6-8,11-17,19H,2,4-5,9-10H2,1H3
InChIKeyOHVDZRNKHOOBRX-UHFFFAOYSA-N
MW505.53 g/mol
LogP5.62
Rot. Bonds5

About N-cyclohexyl-4-(2,6-difluorophenyl)-N-(4-methyl-2-phenoxyphenyl)-5-oxotetrazole-1-carboxamide

N-cyclohexyl-4-(2,6-difluorophenyl)-N-(4-methyl-2-phenoxyphenyl)-5-oxotetrazole-1-carboxamide (PubChem CID 58501912) has the molecular formula C27H25F2N5O3 and a molecular weight of 505.53 g/mol. Its IUPAC name is N-cyclohexyl-4-(2,6-difluorophenyl)-N-(4-methyl-2-phenoxyphenyl)-5-oxotetrazole-1-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(2,6-difluorophenyl)-N-(4-methyl-2-phenoxyphenyl)-5-oxotetrazole-1-carboxamide
PubChem CID58501912
Molecular FormulaC27H25F2N5O3
Molecular Weight505.53 g/mol
Exact Mass505.19
IUPAC NameN-cyclohexyl-4-(2,6-difluorophenyl)-N-(4-methyl-2-phenoxyphenyl)-5-oxotetrazole-1-carboxamide
SMILESCc1ccc(N(C(=O)n2nnn(-c3c(F)cccc3F)c2=O)C2CCCCC2)c(Oc2ccccc2)c1
InChIInChI=1S/C27H25F2N5O3/c1-18-15-16-23(24(17-18)37-20-11-6-3-7-12-20)32(19-9-4-2-5-10-19)26(35)34-27(36)33(30-31-34)25-21(28)13-8-14-22(25)29/h3,6-8,11-17,19H,2,4-5,9-10H2,1H3
InChIKeyOHVDZRNKHOOBRX-UHFFFAOYSA-N
XLogP5.62
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 54591150
3-[cyclopropyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid
CID 58502138
N-cyclohexyl-N-ethyl-5-oxo-4-(2-phenoxyphenyl)tetrazole-1-carboxamide
CID 58502492
N-cyclopentyl-4-(2-fluoro-6-methoxyphenyl)-N-[3-[hydroxy-(hydroxyamino)methyl]-4-methoxyphenyl]-5-oxotetrazole-1-carboxamide
CID 88888546
(4-methoxyphenyl)methyl 4-(N-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]anilino)cyclohexane-1-carboxylate
CID 58502315
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
5-(N-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]anilino)-2-methoxybenzoic acid
CID 126498993
N-ethyl-4-(2-fluoro-6-methoxyphenyl)-N-[5-methyl-2-(2-phenylethoxy)phenyl]-5-oxotetrazole-1-carboxamide
CID 58502136
N-(2-butoxy-5-methylphenyl)-4-(2-fluoro-6-methoxyphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide
CID 90076443
N-(3-aminopropyl)-N-cyclohexyl-4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carboxamide
CID 70668249

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(2,6-difluorophenyl)-N-(4-methyl-2-phenoxyphenyl)-5-oxotetrazole-1-carboxamide?
The IUPAC name of N-cyclohexyl-4-(2,6-difluorophenyl)-N-(4-methyl-2-phenoxyphenyl)-5-oxotetrazole-1-carboxamide (CID 58501912) is N-cyclohexyl-4-(2,6-difluorophenyl)-N-(4-methyl-2-phenoxyphenyl)-5-oxotetrazole-1-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-(2,6-difluorophenyl)-N-(4-methyl-2-phenoxyphenyl)-5-oxotetrazole-1-carboxamide?
The canonical SMILES for N-cyclohexyl-4-(2,6-difluorophenyl)-N-(4-methyl-2-phenoxyphenyl)-5-oxotetrazole-1-carboxamide is Cc1ccc(N(C(=O)n2nnn(-c3c(F)cccc3F)c2=O)C2CCCCC2)c(Oc2ccccc2)c1.
What is the InChIKey of N-cyclohexyl-4-(2,6-difluorophenyl)-N-(4-methyl-2-phenoxyphenyl)-5-oxotetrazole-1-carboxamide?
The InChIKey is OHVDZRNKHOOBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O3/c1-18-15-16-23(24(17-18)37-20-11-6-3-7-12-20)32(19-9-4-2-5-10-19)26(35)34-27(36)33(30-31-34)25-21(28)13-8-14-22(25)29/h3,6-8,11-17,19H,2,4-5,9-10H2,1H3.
What are the key properties of N-cyclohexyl-4-(2,6-difluorophenyl)-N-(4-methyl-2-phenoxyphenyl)-5-oxotetrazole-1-carboxamide?
N-cyclohexyl-4-(2,6-difluorophenyl)-N-(4-methyl-2-phenoxyphenyl)-5-oxotetrazole-1-carboxamide has a molecular weight of 505.53 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(2,6-difluorophenyl)-N-(4-methyl-2-phenoxyphenyl)-5-oxotetrazole-1-carboxamide is sourced from PubChem (CID 58501912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).