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

C21H27F2N5O3 — CID 145423838

IUPAC[5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-[(2,2-difluorocyclopropyl)methyl]-N-methylcarbamate
SMILESCN(CC1CC1(F)F)C(=O)OCc1c(-c2ccc(OC3CCCCC3)cn2)nnn1C
InChIInChI=1S/C21H27F2N5O3/c1-27(12-14-10-21(14,22)23)20(29)30-13-18-19(25-26-28(18)2)17-9-8-16(11-24-17)31-15-6-4-3-5-7-15/h8-9,11,14-15H,3-7,10,12-13H2,1-2H3
InChIKeyRTUWJRLTVFDENA-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.81
Rot. Bonds7

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

[5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-[(2,2-difluorocyclopropyl)methyl]-N-methylcarbamate (PubChem CID 145423838) has the molecular formula C21H27F2N5O3 and a molecular weight of 435.48 g/mol. Its IUPAC name is [5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-[(2,2-difluorocyclopropyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Name[5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-[(2,2-difluorocyclopropyl)methyl]-N-methylcarbamate
PubChem CID145423838
Molecular FormulaC21H27F2N5O3
Molecular Weight435.48 g/mol
Exact Mass435.21
IUPAC Name[5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-[(2,2-difluorocyclopropyl)methyl]-N-methylcarbamate
SMILESCN(CC1CC1(F)F)C(=O)OCc1c(-c2ccc(OC3CCCCC3)cn2)nnn1C
InChIInChI=1S/C21H27F2N5O3/c1-27(12-14-10-21(14,22)23)20(29)30-13-18-19(25-26-28(18)2)17-9-8-16(11-24-17)31-15-6-4-3-5-7-15/h8-9,11,14-15H,3-7,10,12-13H2,1-2H3
InChIKeyRTUWJRLTVFDENA-UHFFFAOYSA-N
XLogP3.81
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.81
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-[(2,2-difluorocyclopropyl)methyl]-N-methylcarbamate?
The IUPAC name of [5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-[(2,2-difluorocyclopropyl)methyl]-N-methylcarbamate (CID 145423838) is [5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-[(2,2-difluorocyclopropyl)methyl]-N-methylcarbamate.
What is the SMILES notation for [5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-[(2,2-difluorocyclopropyl)methyl]-N-methylcarbamate?
The canonical SMILES for [5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-[(2,2-difluorocyclopropyl)methyl]-N-methylcarbamate is CN(CC1CC1(F)F)C(=O)OCc1c(-c2ccc(OC3CCCCC3)cn2)nnn1C.
What is the InChIKey of [5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-[(2,2-difluorocyclopropyl)methyl]-N-methylcarbamate?
The InChIKey is RTUWJRLTVFDENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5O3/c1-27(12-14-10-21(14,22)23)20(29)30-13-18-19(25-26-28(18)2)17-9-8-16(11-24-17)31-15-6-4-3-5-7-15/h8-9,11,14-15H,3-7,10,12-13H2,1-2H3.
What are the key properties of [5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-[(2,2-difluorocyclopropyl)methyl]-N-methylcarbamate?
[5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-[(2,2-difluorocyclopropyl)methyl]-N-methylcarbamate has a molecular weight of 435.48 g/mol, XLogP of 3.81, 7 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-[(2,2-difluorocyclopropyl)methyl]-N-methylcarbamate is sourced from PubChem (CID 145423838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).