2-methyl-5-[3-[(1-phenylcyclohexyl)methoxymethyl]-5-(trifluoromethyl)phenyl]tetrazole

C23H25F3N4O — CID 161024642

IUPAC2-methyl-5-[3-[(1-phenylcyclohexyl)methoxymethyl]-5-(trifluoromethyl)phenyl]tetrazole
SMILESCn1nnc(-c2cc(COCC3(c4ccccc4)CCCCC3)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H25F3N4O/c1-30-28-21(27-29-30)18-12-17(13-20(14-18)23(24,25)26)15-31-16-22(10-6-3-7-11-22)19-8-4-2-5-9-19/h2,4-5,8-9,12-14H,3,6-7,10-11,15-16H2,1H3
InChIKeyYNPVYJNAHARNJB-UHFFFAOYSA-N
MW430.47 g/mol
LogP5.31
Rot. Bonds6

About 2-methyl-5-[3-[(1-phenylcyclohexyl)methoxymethyl]-5-(trifluoromethyl)phenyl]tetrazole

2-methyl-5-[3-[(1-phenylcyclohexyl)methoxymethyl]-5-(trifluoromethyl)phenyl]tetrazole (PubChem CID 161024642) has the molecular formula C23H25F3N4O and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-methyl-5-[3-[(1-phenylcyclohexyl)methoxymethyl]-5-(trifluoromethyl)phenyl]tetrazole.

Molecular Properties

Compound Name2-methyl-5-[3-[(1-phenylcyclohexyl)methoxymethyl]-5-(trifluoromethyl)phenyl]tetrazole
PubChem CID161024642
Molecular FormulaC23H25F3N4O
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC Name2-methyl-5-[3-[(1-phenylcyclohexyl)methoxymethyl]-5-(trifluoromethyl)phenyl]tetrazole
SMILESCn1nnc(-c2cc(COCC3(c4ccccc4)CCCCC3)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H25F3N4O/c1-30-28-21(27-29-30)18-12-17(13-20(14-18)23(24,25)26)15-31-16-22(10-6-3-7-11-22)19-8-4-2-5-9-19/h2,4-5,8-9,12-14H,3,6-7,10-11,15-16H2,1H3
InChIKeyYNPVYJNAHARNJB-UHFFFAOYSA-N
XLogP5.31
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-((3-(1H-Tetrazol-5-yl)-5-(trifluoromethyl)benzyloxy)methyl)-4-phenylpiperidine
CID 58993596
4-((3-(2-Methyl-2H-tetrazol-5-yl)-5-(trifluoromethyl)benzyloxy)methyl)-4-phenylpiperidine
CID 58993657
5-[[5-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-2-methyltetrazole
CID 22394502
5-Phenyl-2-(phenylmethoxymethyl)tetrazole
CID 15475156
2-(2-methylbenzyl)-5-(4-{[3-(trifluoromethyl)benzyl]oxy}phenyl)-2H-tetrazole
CID 3639389
tert-Butyl 4-((3-(2-methyl-2H-tetrazol-5-yl)-5-(trifluoromethyl)benzyloxy)methyl)-4-phenylpiperidine-1-carboxylate
CID 58993704
4-[[3-(2-Methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
CID 68706875
5-[[(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-2-methyltetrazole
CID 87972673
3,3-difluoroprop-1-en-2-yl N-methyl-4-[[5-[(E)-1-(2-methylphenyl)prop-1-enyl]tetrazol-2-yl]methyl]benzenecarboximidate
CID 162722334
5-[2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)phenyl]-2H-tetrazole
CID 174311023
5-[2-(propoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]-2H-tetrazole
CID 174311192
5-[2-(2-methylpropoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]-2H-tetrazole
CID 174311200

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-[(1-phenylcyclohexyl)methoxymethyl]-5-(trifluoromethyl)phenyl]tetrazole?
The IUPAC name of 2-methyl-5-[3-[(1-phenylcyclohexyl)methoxymethyl]-5-(trifluoromethyl)phenyl]tetrazole (CID 161024642) is 2-methyl-5-[3-[(1-phenylcyclohexyl)methoxymethyl]-5-(trifluoromethyl)phenyl]tetrazole.
What is the SMILES notation for 2-methyl-5-[3-[(1-phenylcyclohexyl)methoxymethyl]-5-(trifluoromethyl)phenyl]tetrazole?
The canonical SMILES for 2-methyl-5-[3-[(1-phenylcyclohexyl)methoxymethyl]-5-(trifluoromethyl)phenyl]tetrazole is Cn1nnc(-c2cc(COCC3(c4ccccc4)CCCCC3)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-methyl-5-[3-[(1-phenylcyclohexyl)methoxymethyl]-5-(trifluoromethyl)phenyl]tetrazole?
The InChIKey is YNPVYJNAHARNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O/c1-30-28-21(27-29-30)18-12-17(13-20(14-18)23(24,25)26)15-31-16-22(10-6-3-7-11-22)19-8-4-2-5-9-19/h2,4-5,8-9,12-14H,3,6-7,10-11,15-16H2,1H3.
What are the key properties of 2-methyl-5-[3-[(1-phenylcyclohexyl)methoxymethyl]-5-(trifluoromethyl)phenyl]tetrazole?
2-methyl-5-[3-[(1-phenylcyclohexyl)methoxymethyl]-5-(trifluoromethyl)phenyl]tetrazole has a molecular weight of 430.47 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-[(1-phenylcyclohexyl)methoxymethyl]-5-(trifluoromethyl)phenyl]tetrazole is sourced from PubChem (CID 161024642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).