[4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-(methylamino)pentyl]cyclohexyl]carbamate

C21H31F3N2O2 — CID 10201002

IUPAC[4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-(methylamino)pentyl]cyclohexyl]carbamate
SMILESCNCCCCCC1CCC(N(C)C(=O)Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H31F3N2O2/c1-25-15-5-3-4-6-16-7-11-18(12-8-16)26(2)20(27)28-19-13-9-17(10-14-19)21(22,23)24/h9-10,13-14,16,18,25H,3-8,11-12,15H2,1-2H3
InChIKeyVJZULDHDTSMRGH-UHFFFAOYSA-N
MW400.49 g/mol
LogP5.47
Rot. Bonds8

About [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-(methylamino)pentyl]cyclohexyl]carbamate

[4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-(methylamino)pentyl]cyclohexyl]carbamate (PubChem CID 10201002) has the molecular formula C21H31F3N2O2 and a molecular weight of 400.49 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-(methylamino)pentyl]cyclohexyl]carbamate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-(methylamino)pentyl]cyclohexyl]carbamate
PubChem CID10201002
Molecular FormulaC21H31F3N2O2
Molecular Weight400.49 g/mol
Exact Mass400.23
IUPAC Name[4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-(methylamino)pentyl]cyclohexyl]carbamate
SMILESCNCCCCCC1CCC(N(C)C(=O)Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H31F3N2O2/c1-25-15-5-3-4-6-16-7-11-18(12-8-16)26(2)20(27)28-19-13-9-17(10-14-19)21(22,23)24/h9-10,13-14,16,18,25H,3-8,11-12,15H2,1-2H3
InChIKeyVJZULDHDTSMRGH-UHFFFAOYSA-N
XLogP5.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-(methylamino)pentyl]cyclohexyl]carbamate?
The IUPAC name of [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-(methylamino)pentyl]cyclohexyl]carbamate (CID 10201002) is [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-(methylamino)pentyl]cyclohexyl]carbamate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-(methylamino)pentyl]cyclohexyl]carbamate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-(methylamino)pentyl]cyclohexyl]carbamate is CNCCCCCC1CCC(N(C)C(=O)Oc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-(methylamino)pentyl]cyclohexyl]carbamate?
The InChIKey is VJZULDHDTSMRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N2O2/c1-25-15-5-3-4-6-16-7-11-18(12-8-16)26(2)20(27)28-19-13-9-17(10-14-19)21(22,23)24/h9-10,13-14,16,18,25H,3-8,11-12,15H2,1-2H3.
What are the key properties of [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-(methylamino)pentyl]cyclohexyl]carbamate?
[4-(trifluoromethyl)phenyl] N-methyl-N-[4-[5-(methylamino)pentyl]cyclohexyl]carbamate has a molecular weight of 400.49 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 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-(methylamino)pentyl]cyclohexyl]carbamate is sourced from PubChem (CID 10201002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).