[4-(trifluoromethyl)phenyl] N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-N-methylcarbamate

C21H31F3N2O5 — CID 139983013

IUPAC[4-(trifluoromethyl)phenyl] N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-N-methylcarbamate
SMILESCON(CCCCOC1CCC(N(C)C(=O)Oc2ccc(C(F)(F)F)cc2)CC1)OC
InChIInChI=1S/C21H31F3N2O5/c1-25(20(27)31-19-10-6-16(7-11-19)21(22,23)24)17-8-12-18(13-9-17)30-15-5-4-14-26(28-2)29-3/h6-7,10-11,17-18H,4-5,8-9,12-15H2,1-3H3
InChIKeyYIYMZTMFRCZSKE-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.67
Rot. Bonds10

About [4-(trifluoromethyl)phenyl] N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-N-methylcarbamate

[4-(trifluoromethyl)phenyl] N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-N-methylcarbamate (PubChem CID 139983013) has the molecular formula C21H31F3N2O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-N-methylcarbamate
PubChem CID139983013
Molecular FormulaC21H31F3N2O5
Molecular Weight448.48 g/mol
Exact Mass448.22
IUPAC Name[4-(trifluoromethyl)phenyl] N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-N-methylcarbamate
SMILESCON(CCCCOC1CCC(N(C)C(=O)Oc2ccc(C(F)(F)F)cc2)CC1)OC
InChIInChI=1S/C21H31F3N2O5/c1-25(20(27)31-19-10-6-16(7-11-19)21(22,23)24)17-8-12-18(13-9-17)30-15-5-4-14-26(28-2)29-3/h6-7,10-11,17-18H,4-5,8-9,12-15H2,1-3H3
InChIKeyYIYMZTMFRCZSKE-UHFFFAOYSA-N
XLogP4.67
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-N-methylcarbamate?
The IUPAC name of [4-(trifluoromethyl)phenyl] N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-N-methylcarbamate (CID 139983013) is [4-(trifluoromethyl)phenyl] N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-N-methylcarbamate is CON(CCCCOC1CCC(N(C)C(=O)Oc2ccc(C(F)(F)F)cc2)CC1)OC.
What is the InChIKey of [4-(trifluoromethyl)phenyl] N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-N-methylcarbamate?
The InChIKey is YIYMZTMFRCZSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N2O5/c1-25(20(27)31-19-10-6-16(7-11-19)21(22,23)24)17-8-12-18(13-9-17)30-15-5-4-14-26(28-2)29-3/h6-7,10-11,17-18H,4-5,8-9,12-15H2,1-3H3.
What are the key properties of [4-(trifluoromethyl)phenyl] N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-N-methylcarbamate?
[4-(trifluoromethyl)phenyl] N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-N-methylcarbamate has a molecular weight of 448.48 g/mol, XLogP of 4.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 139983013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).