3-[4-[methyl(propan-2-yl)amino]-2-(trifluoromethyl)penta-1,3-dien-3-yl]-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)oxiran-2-amine

C24H33F3N2O — CID 123475484

IUPAC3-[4-[methyl(propan-2-yl)amino]-2-(trifluoromethyl)penta-1,3-dien-3-yl]-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)oxiran-2-amine
SMILESC=C(C(=C(C)N(C)C(C)C)C1OC1Nc1cccc2c1C(C)CC2(C)C)C(F)(F)F
InChIInChI=1S/C24H33F3N2O/c1-13(2)29(8)16(5)20(15(4)24(25,26)27)21-22(30-21)28-18-11-9-10-17-19(18)14(3)12-23(17,6)7/h9-11,13-14,21-22,28H,4,12H2,1-3,5-8H3
InChIKeyFIEHXAHUBYUXBJ-UHFFFAOYSA-N
MW422.54 g/mol
LogP6.34
Rot. Bonds6

About 3-[4-[methyl(propan-2-yl)amino]-2-(trifluoromethyl)penta-1,3-dien-3-yl]-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)oxiran-2-amine

3-[4-[methyl(propan-2-yl)amino]-2-(trifluoromethyl)penta-1,3-dien-3-yl]-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)oxiran-2-amine (PubChem CID 123475484) has the molecular formula C24H33F3N2O and a molecular weight of 422.54 g/mol. Its IUPAC name is 3-[4-[methyl(propan-2-yl)amino]-2-(trifluoromethyl)penta-1,3-dien-3-yl]-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)oxiran-2-amine.

Molecular Properties

Compound Name3-[4-[methyl(propan-2-yl)amino]-2-(trifluoromethyl)penta-1,3-dien-3-yl]-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)oxiran-2-amine
PubChem CID123475484
Molecular FormulaC24H33F3N2O
Molecular Weight422.54 g/mol
Exact Mass422.25
IUPAC Name3-[4-[methyl(propan-2-yl)amino]-2-(trifluoromethyl)penta-1,3-dien-3-yl]-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)oxiran-2-amine
SMILESC=C(C(=C(C)N(C)C(C)C)C1OC1Nc1cccc2c1C(C)CC2(C)C)C(F)(F)F
InChIInChI=1S/C24H33F3N2O/c1-13(2)29(8)16(5)20(15(4)24(25,26)27)21-22(30-21)28-18-11-9-10-17-19(18)14(3)12-23(17,6)7/h9-11,13-14,21-22,28H,4,12H2,1-3,5-8H3
InChIKeyFIEHXAHUBYUXBJ-UHFFFAOYSA-N
XLogP6.34
TPSA27.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl(propan-2-yl)amino]-2-(trifluoromethyl)penta-1,3-dien-3-yl]-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)oxiran-2-amine?
The IUPAC name of 3-[4-[methyl(propan-2-yl)amino]-2-(trifluoromethyl)penta-1,3-dien-3-yl]-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)oxiran-2-amine (CID 123475484) is 3-[4-[methyl(propan-2-yl)amino]-2-(trifluoromethyl)penta-1,3-dien-3-yl]-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)oxiran-2-amine.
What is the SMILES notation for 3-[4-[methyl(propan-2-yl)amino]-2-(trifluoromethyl)penta-1,3-dien-3-yl]-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)oxiran-2-amine?
The canonical SMILES for 3-[4-[methyl(propan-2-yl)amino]-2-(trifluoromethyl)penta-1,3-dien-3-yl]-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)oxiran-2-amine is C=C(C(=C(C)N(C)C(C)C)C1OC1Nc1cccc2c1C(C)CC2(C)C)C(F)(F)F.
What is the InChIKey of 3-[4-[methyl(propan-2-yl)amino]-2-(trifluoromethyl)penta-1,3-dien-3-yl]-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)oxiran-2-amine?
The InChIKey is FIEHXAHUBYUXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N2O/c1-13(2)29(8)16(5)20(15(4)24(25,26)27)21-22(30-21)28-18-11-9-10-17-19(18)14(3)12-23(17,6)7/h9-11,13-14,21-22,28H,4,12H2,1-3,5-8H3.
What are the key properties of 3-[4-[methyl(propan-2-yl)amino]-2-(trifluoromethyl)penta-1,3-dien-3-yl]-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)oxiran-2-amine?
3-[4-[methyl(propan-2-yl)amino]-2-(trifluoromethyl)penta-1,3-dien-3-yl]-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)oxiran-2-amine has a molecular weight of 422.54 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl(propan-2-yl)amino]-2-(trifluoromethyl)penta-1,3-dien-3-yl]-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)oxiran-2-amine is sourced from PubChem (CID 123475484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).