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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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).