[4-(trifluoromethyl)phenyl] N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate

C23H29F3N2O2 — CID 69197343

IUPAC[4-(trifluoromethyl)phenyl] N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate
SMILESC=CCN(C)CCC#CC1CCC(N(C)C(=O)Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H29F3N2O2/c1-4-16-27(2)17-6-5-7-18-8-12-20(13-9-18)28(3)22(29)30-21-14-10-19(11-15-21)23(24,25)26/h4,10-11,14-15,18,20H,1,6,8-9,12-13,16-17H2,2-3H3
InChIKeyHNNXJDRTNIMCDU-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.21
Rot. Bonds6

About [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate

[4-(trifluoromethyl)phenyl] N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate (PubChem CID 69197343) has the molecular formula C23H29F3N2O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate
PubChem CID69197343
Molecular FormulaC23H29F3N2O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC Name[4-(trifluoromethyl)phenyl] N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate
SMILESC=CCN(C)CCC#CC1CCC(N(C)C(=O)Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H29F3N2O2/c1-4-16-27(2)17-6-5-7-18-8-12-20(13-9-18)28(3)22(29)30-21-14-10-19(11-15-21)23(24,25)26/h4,10-11,14-15,18,20H,1,6,8-9,12-13,16-17H2,2-3H3
InChIKeyHNNXJDRTNIMCDU-UHFFFAOYSA-N
XLogP5.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate?
The IUPAC name of [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate (CID 69197343) is [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate is C=CCN(C)CCC#CC1CCC(N(C)C(=O)Oc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate?
The InChIKey is HNNXJDRTNIMCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O2/c1-4-16-27(2)17-6-5-7-18-8-12-20(13-9-18)28(3)22(29)30-21-14-10-19(11-15-21)23(24,25)26/h4,10-11,14-15,18,20H,1,6,8-9,12-13,16-17H2,2-3H3.
What are the key properties of [4-(trifluoromethyl)phenyl] N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate?
[4-(trifluoromethyl)phenyl] N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate has a molecular weight of 422.49 g/mol, XLogP of 5.21, 6 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-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate is sourced from PubChem (CID 69197343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).