N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-N-[3-(trifluoromethyl)phenyl]nitrous amide

C22H23F3N6O — CID 3789525

IUPACN-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-N-[3-(trifluoromethyl)phenyl]nitrous amide
SMILESCc1cccc(C)c1-n1nnnc1C1(N(N=O)c2cccc(C(F)(F)F)c2)CCCCC1
InChIInChI=1S/C22H23F3N6O/c1-15-8-6-9-16(2)19(15)30-20(26-27-28-30)21(12-4-3-5-13-21)31(29-32)18-11-7-10-17(14-18)22(23,24)25/h6-11,14H,3-5,12-13H2,1-2H3
InChIKeyXRFHDNKHQQVODS-UHFFFAOYSA-N
MW444.46 g/mol
LogP5.65
Rot. Bonds5

About N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-N-[3-(trifluoromethyl)phenyl]nitrous amide

N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-N-[3-(trifluoromethyl)phenyl]nitrous amide (PubChem CID 3789525) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-N-[3-(trifluoromethyl)phenyl]nitrous amide.

Molecular Properties

Compound NameN-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-N-[3-(trifluoromethyl)phenyl]nitrous amide
PubChem CID3789525
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC NameN-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-N-[3-(trifluoromethyl)phenyl]nitrous amide
SMILESCc1cccc(C)c1-n1nnnc1C1(N(N=O)c2cccc(C(F)(F)F)c2)CCCCC1
InChIInChI=1S/C22H23F3N6O/c1-15-8-6-9-16(2)19(15)30-20(26-27-28-30)21(12-4-3-5-13-21)31(29-32)18-11-7-10-17(14-18)22(23,24)25/h6-11,14H,3-5,12-13H2,1-2H3
InChIKeyXRFHDNKHQQVODS-UHFFFAOYSA-N
XLogP5.65
TPSA76.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N,N-dimethylcyclohexan-1-amine
CID 5024736
N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclopentyl]-3-(trifluoromethyl)aniline
CID 50812642
1-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]-N,N-dimethylcyclohexan-1-amine
CID 3508864
N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclopentyl]-2,2,2-trifluoroacetamide
CID 171981918
1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]piperidine
CID 43902752
1-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]cyclopentan-1-amine
CID 3378751
1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-(2-methylbut-3-yn-2-yl)cyclohexan-1-amine
CID 3912904
ethyl N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-N-methylcarbamate
CID 30313837
2-[4-tert-butyl-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-1,1-diphenylhydrazine
CID 11836199
N,N-diethyl-1-[1-(2-methylphenyl)tetrazol-5-yl]cyclohexan-1-amine
CID 30311709
N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-2-methoxy-N-methylacetamide
CID 30313505
N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-2,2,2-trifluoroacetamide
CID 56694248

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-N-[3-(trifluoromethyl)phenyl]nitrous amide?
The IUPAC name of N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-N-[3-(trifluoromethyl)phenyl]nitrous amide (CID 3789525) is N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-N-[3-(trifluoromethyl)phenyl]nitrous amide.
What is the SMILES notation for N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-N-[3-(trifluoromethyl)phenyl]nitrous amide?
The canonical SMILES for N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-N-[3-(trifluoromethyl)phenyl]nitrous amide is Cc1cccc(C)c1-n1nnnc1C1(N(N=O)c2cccc(C(F)(F)F)c2)CCCCC1.
What is the InChIKey of N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-N-[3-(trifluoromethyl)phenyl]nitrous amide?
The InChIKey is XRFHDNKHQQVODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-15-8-6-9-16(2)19(15)30-20(26-27-28-30)21(12-4-3-5-13-21)31(29-32)18-11-7-10-17(14-18)22(23,24)25/h6-11,14H,3-5,12-13H2,1-2H3.
What are the key properties of N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-N-[3-(trifluoromethyl)phenyl]nitrous amide?
N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-N-[3-(trifluoromethyl)phenyl]nitrous amide has a molecular weight of 444.46 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-N-[3-(trifluoromethyl)phenyl]nitrous amide is sourced from PubChem (CID 3789525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).