[5-[6-cyclohexyloxy-5-(trifluoromethyl)-3-pyridinyl]-3-methyltriazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate

C22H28F3N5O3 — CID 145423815

IUPAC[5-[6-cyclohexyloxy-5-(trifluoromethyl)-3-pyridinyl]-3-methyltriazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate
SMILESCN(C(=O)OCc1c(-c2cnc(OC3CCCCC3)c(C(F)(F)F)c2)nnn1C)C1CCC1
InChIInChI=1S/C22H28F3N5O3/c1-29(15-7-6-8-15)21(31)32-13-18-19(27-28-30(18)2)14-11-17(22(23,24)25)20(26-12-14)33-16-9-4-3-5-10-16/h11-12,15-16H,3-10,13H2,1-2H3
InChIKeyHADGSCZSPRJTQB-UHFFFAOYSA-N
MW467.49 g/mol
LogP4.73
Rot. Bonds6

About [5-[6-cyclohexyloxy-5-(trifluoromethyl)-3-pyridinyl]-3-methyltriazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate

[5-[6-cyclohexyloxy-5-(trifluoromethyl)-3-pyridinyl]-3-methyltriazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate (PubChem CID 145423815) has the molecular formula C22H28F3N5O3 and a molecular weight of 467.49 g/mol. Its IUPAC name is [5-[6-cyclohexyloxy-5-(trifluoromethyl)-3-pyridinyl]-3-methyltriazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate.

Molecular Properties

Compound Name[5-[6-cyclohexyloxy-5-(trifluoromethyl)-3-pyridinyl]-3-methyltriazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate
PubChem CID145423815
Molecular FormulaC22H28F3N5O3
Molecular Weight467.49 g/mol
Exact Mass467.21
IUPAC Name[5-[6-cyclohexyloxy-5-(trifluoromethyl)-3-pyridinyl]-3-methyltriazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate
SMILESCN(C(=O)OCc1c(-c2cnc(OC3CCCCC3)c(C(F)(F)F)c2)nnn1C)C1CCC1
InChIInChI=1S/C22H28F3N5O3/c1-29(15-7-6-8-15)21(31)32-13-18-19(27-28-30(18)2)14-11-17(22(23,24)25)20(26-12-14)33-16-9-4-3-5-10-16/h11-12,15-16H,3-10,13H2,1-2H3
InChIKeyHADGSCZSPRJTQB-UHFFFAOYSA-N
XLogP4.73
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[6-cyclohexyloxy-5-(trifluoromethyl)-3-pyridinyl]-3-methyltriazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate?
The IUPAC name of [5-[6-cyclohexyloxy-5-(trifluoromethyl)-3-pyridinyl]-3-methyltriazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate (CID 145423815) is [5-[6-cyclohexyloxy-5-(trifluoromethyl)-3-pyridinyl]-3-methyltriazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate.
What is the SMILES notation for [5-[6-cyclohexyloxy-5-(trifluoromethyl)-3-pyridinyl]-3-methyltriazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate?
The canonical SMILES for [5-[6-cyclohexyloxy-5-(trifluoromethyl)-3-pyridinyl]-3-methyltriazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate is CN(C(=O)OCc1c(-c2cnc(OC3CCCCC3)c(C(F)(F)F)c2)nnn1C)C1CCC1.
What is the InChIKey of [5-[6-cyclohexyloxy-5-(trifluoromethyl)-3-pyridinyl]-3-methyltriazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate?
The InChIKey is HADGSCZSPRJTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O3/c1-29(15-7-6-8-15)21(31)32-13-18-19(27-28-30(18)2)14-11-17(22(23,24)25)20(26-12-14)33-16-9-4-3-5-10-16/h11-12,15-16H,3-10,13H2,1-2H3.
What are the key properties of [5-[6-cyclohexyloxy-5-(trifluoromethyl)-3-pyridinyl]-3-methyltriazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate?
[5-[6-cyclohexyloxy-5-(trifluoromethyl)-3-pyridinyl]-3-methyltriazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate has a molecular weight of 467.49 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-cyclohexyloxy-5-(trifluoromethyl)-3-pyridinyl]-3-methyltriazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate is sourced from PubChem (CID 145423815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).