[4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate

C24H35F3N2O2 — CID 10138152

IUPAC[4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate
SMILESC=CCN(C)CCCCCC1CCC(N(C)C(=O)Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H35F3N2O2/c1-4-17-28(2)18-7-5-6-8-19-9-13-21(14-10-19)29(3)23(30)31-22-15-11-20(12-16-22)24(25,26)27/h4,11-12,15-16,19,21H,1,5-10,13-14,17-18H2,2-3H3
InChIKeyQTPDFYJYCCDNKD-UHFFFAOYSA-N
MW440.55 g/mol
LogP6.37
Rot. Bonds10

About [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate

[4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate (PubChem CID 10138152) has the molecular formula C24H35F3N2O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate
PubChem CID10138152
Molecular FormulaC24H35F3N2O2
Molecular Weight440.55 g/mol
Exact Mass440.27
IUPAC Name[4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate
SMILESC=CCN(C)CCCCCC1CCC(N(C)C(=O)Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H35F3N2O2/c1-4-17-28(2)18-7-5-6-8-19-9-13-21(14-10-19)29(3)23(30)31-22-15-11-20(12-16-22)24(25,26)27/h4,11-12,15-16,19,21H,1,5-10,13-14,17-18H2,2-3H3
InChIKeyQTPDFYJYCCDNKD-UHFFFAOYSA-N
XLogP6.37
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate?
The IUPAC name of [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate (CID 10138152) is [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate is C=CCN(C)CCCCCC1CCC(N(C)C(=O)Oc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate?
The InChIKey is QTPDFYJYCCDNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3N2O2/c1-4-17-28(2)18-7-5-6-8-19-9-13-21(14-10-19)29(3)23(30)31-22-15-11-20(12-16-22)24(25,26)27/h4,11-12,15-16,19,21H,1,5-10,13-14,17-18H2,2-3H3.
What are the key properties of [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate?
[4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate has a molecular weight of 440.55 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate is sourced from PubChem (CID 10138152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).