[5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluoro-3-methylbutyl)-N-methylcarbamate

C22H32FN5O3 — CID 135379754

IUPAC[5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluoro-3-methylbutyl)-N-methylcarbamate
SMILESCN(CCC(C)(C)F)C(=O)OCc1c(-c2ccc(OC3CCCCC3)cn2)nnn1C
InChIInChI=1S/C22H32FN5O3/c1-22(2,23)12-13-27(3)21(29)30-15-19-20(25-26-28(19)4)18-11-10-17(14-24-18)31-16-8-6-5-7-9-16/h10-11,14,16H,5-9,12-13,15H2,1-4H3
InChIKeyJRAKCTCXRCRGKL-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.30
Rot. Bonds8

About [5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluoro-3-methylbutyl)-N-methylcarbamate

[5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluoro-3-methylbutyl)-N-methylcarbamate (PubChem CID 135379754) has the molecular formula C22H32FN5O3 and a molecular weight of 433.53 g/mol. Its IUPAC name is [5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluoro-3-methylbutyl)-N-methylcarbamate.

Molecular Properties

Compound Name[5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluoro-3-methylbutyl)-N-methylcarbamate
PubChem CID135379754
Molecular FormulaC22H32FN5O3
Molecular Weight433.53 g/mol
Exact Mass433.25
IUPAC Name[5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluoro-3-methylbutyl)-N-methylcarbamate
SMILESCN(CCC(C)(C)F)C(=O)OCc1c(-c2ccc(OC3CCCCC3)cn2)nnn1C
InChIInChI=1S/C22H32FN5O3/c1-22(2,23)12-13-27(3)21(29)30-15-19-20(25-26-28(19)4)18-11-10-17(14-24-18)31-16-8-6-5-7-9-16/h10-11,14,16H,5-9,12-13,15H2,1-4H3
InChIKeyJRAKCTCXRCRGKL-UHFFFAOYSA-N
XLogP4.30
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluoro-3-methylbutyl)-N-methylcarbamate?
The IUPAC name of [5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluoro-3-methylbutyl)-N-methylcarbamate (CID 135379754) is [5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluoro-3-methylbutyl)-N-methylcarbamate.
What is the SMILES notation for [5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluoro-3-methylbutyl)-N-methylcarbamate?
The canonical SMILES for [5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluoro-3-methylbutyl)-N-methylcarbamate is CN(CCC(C)(C)F)C(=O)OCc1c(-c2ccc(OC3CCCCC3)cn2)nnn1C.
What is the InChIKey of [5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluoro-3-methylbutyl)-N-methylcarbamate?
The InChIKey is JRAKCTCXRCRGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN5O3/c1-22(2,23)12-13-27(3)21(29)30-15-19-20(25-26-28(19)4)18-11-10-17(14-24-18)31-16-8-6-5-7-9-16/h10-11,14,16H,5-9,12-13,15H2,1-4H3.
What are the key properties of [5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluoro-3-methylbutyl)-N-methylcarbamate?
[5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluoro-3-methylbutyl)-N-methylcarbamate has a molecular weight of 433.53 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluoro-3-methylbutyl)-N-methylcarbamate is sourced from PubChem (CID 135379754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).