[1-(1,4-dioxan-2-ylmethyl)-2-methyl-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate

C24H29F3N2O5 — CID 69021017

IUPAC[1-(1,4-dioxan-2-ylmethyl)-2-methyl-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate
SMILESCc1c(OC(=O)NC2CCCCC2)cc(-c2ccccc2OC(F)(F)F)n1CC1COCCO1
InChIInChI=1S/C24H29F3N2O5/c1-16-22(33-23(30)28-17-7-3-2-4-8-17)13-20(29(16)14-18-15-31-11-12-32-18)19-9-5-6-10-21(19)34-24(25,26)27/h5-6,9-10,13,17-18H,2-4,7-8,11-12,14-15H2,1H3,(H,28,30)
InChIKeyYROPLUOPHMWZSC-UHFFFAOYSA-N
MW482.50 g/mol
LogP5.20
Rot. Bonds6

About [1-(1,4-dioxan-2-ylmethyl)-2-methyl-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate

[1-(1,4-dioxan-2-ylmethyl)-2-methyl-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate (PubChem CID 69021017) has the molecular formula C24H29F3N2O5 and a molecular weight of 482.50 g/mol. Its IUPAC name is [1-(1,4-dioxan-2-ylmethyl)-2-methyl-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate.

Molecular Properties

Compound Name[1-(1,4-dioxan-2-ylmethyl)-2-methyl-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate
PubChem CID69021017
Molecular FormulaC24H29F3N2O5
Molecular Weight482.50 g/mol
Exact Mass482.20
IUPAC Name[1-(1,4-dioxan-2-ylmethyl)-2-methyl-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate
SMILESCc1c(OC(=O)NC2CCCCC2)cc(-c2ccccc2OC(F)(F)F)n1CC1COCCO1
InChIInChI=1S/C24H29F3N2O5/c1-16-22(33-23(30)28-17-7-3-2-4-8-17)13-20(29(16)14-18-15-31-11-12-32-18)19-9-5-6-10-21(19)34-24(25,26)27/h5-6,9-10,13,17-18H,2-4,7-8,11-12,14-15H2,1H3,(H,28,30)
InChIKeyYROPLUOPHMWZSC-UHFFFAOYSA-N
XLogP5.20
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(1,4-dioxan-2-ylmethyl)-2-methyl-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate?
The IUPAC name of [1-(1,4-dioxan-2-ylmethyl)-2-methyl-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate (CID 69021017) is [1-(1,4-dioxan-2-ylmethyl)-2-methyl-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate.
What is the SMILES notation for [1-(1,4-dioxan-2-ylmethyl)-2-methyl-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate?
The canonical SMILES for [1-(1,4-dioxan-2-ylmethyl)-2-methyl-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate is Cc1c(OC(=O)NC2CCCCC2)cc(-c2ccccc2OC(F)(F)F)n1CC1COCCO1.
What is the InChIKey of [1-(1,4-dioxan-2-ylmethyl)-2-methyl-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate?
The InChIKey is YROPLUOPHMWZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O5/c1-16-22(33-23(30)28-17-7-3-2-4-8-17)13-20(29(16)14-18-15-31-11-12-32-18)19-9-5-6-10-21(19)34-24(25,26)27/h5-6,9-10,13,17-18H,2-4,7-8,11-12,14-15H2,1H3,(H,28,30).
What are the key properties of [1-(1,4-dioxan-2-ylmethyl)-2-methyl-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate?
[1-(1,4-dioxan-2-ylmethyl)-2-methyl-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate has a molecular weight of 482.50 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,4-dioxan-2-ylmethyl)-2-methyl-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate is sourced from PubChem (CID 69021017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).