1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine

C21H39F3N2O — CID 170375379

IUPAC1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine
SMILESCC(C)OC1CCC(CCCCN2CCN(C(C)C)C(C(F)(F)F)C2)CC1
InChIInChI=1S/C21H39F3N2O/c1-16(2)26-14-13-25(15-20(26)21(22,23)24)12-6-5-7-18-8-10-19(11-9-18)27-17(3)4/h16-20H,5-15H2,1-4H3
InChIKeyLDKOATKZBZGIGJ-UHFFFAOYSA-N
MW392.55 g/mol
LogP5.10
Rot. Bonds8

About 1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine

1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine (PubChem CID 170375379) has the molecular formula C21H39F3N2O and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine.

Molecular Properties

Compound Name1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine
PubChem CID170375379
Molecular FormulaC21H39F3N2O
Molecular Weight392.55 g/mol
Exact Mass392.30
IUPAC Name1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine
SMILESCC(C)OC1CCC(CCCCN2CCN(C(C)C)C(C(F)(F)F)C2)CC1
InChIInChI=1S/C21H39F3N2O/c1-16(2)26-14-13-25(15-20(26)21(22,23)24)12-6-5-7-18-8-10-19(11-9-18)27-17(3)4/h16-20H,5-15H2,1-4H3
InChIKeyLDKOATKZBZGIGJ-UHFFFAOYSA-N
XLogP5.10
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 55.10
H-Bond Donors ≤ 50
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 1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine?
The IUPAC name of 1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine (CID 170375379) is 1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine.
What is the SMILES notation for 1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine?
The canonical SMILES for 1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine is CC(C)OC1CCC(CCCCN2CCN(C(C)C)C(C(F)(F)F)C2)CC1.
What is the InChIKey of 1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine?
The InChIKey is LDKOATKZBZGIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39F3N2O/c1-16(2)26-14-13-25(15-20(26)21(22,23)24)12-6-5-7-18-8-10-19(11-9-18)27-17(3)4/h16-20H,5-15H2,1-4H3.
What are the key properties of 1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine?
1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine has a molecular weight of 392.55 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-[4-(4-propan-2-yloxycyclohexyl)butyl]-2-(trifluoromethyl)piperazine is sourced from PubChem (CID 170375379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).