1-[1-ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid

C26H32F6N2O4 — CID 87719292

IUPAC1-[1-ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid
SMILESCCOC1(C(=O)C(F)(F)F)C=CC(c2ccccc2)=CC1CNC1CCC(NC)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31F3N2O2.C2HF3O2/c1-3-31-23(22(30)24(25,26)27)14-13-18(17-7-5-4-6-8-17)15-19(23)16-29-21-11-9-20(28-2)10-12-21;3-2(4,5)1(6)7/h4-8,13-15,19-21,28-29H,3,9-12,16H2,1-2H3;(H,6,7)
InChIKeyGZZDINFCBVYCSF-UHFFFAOYSA-N
MW550.54 g/mol
LogP4.92
Rot. Bonds8

About 1-[1-ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid

1-[1-ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid (PubChem CID 87719292) has the molecular formula C26H32F6N2O4 and a molecular weight of 550.54 g/mol. Its IUPAC name is 1-[1-ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid
PubChem CID87719292
Molecular FormulaC26H32F6N2O4
Molecular Weight550.54 g/mol
Exact Mass550.23
IUPAC Name1-[1-ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid
SMILESCCOC1(C(=O)C(F)(F)F)C=CC(c2ccccc2)=CC1CNC1CCC(NC)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31F3N2O2.C2HF3O2/c1-3-31-23(22(30)24(25,26)27)14-13-18(17-7-5-4-6-8-17)15-19(23)16-29-21-11-9-20(28-2)10-12-21;3-2(4,5)1(6)7/h4-8,13-15,19-21,28-29H,3,9-12,16H2,1-2H3;(H,6,7)
InChIKeyGZZDINFCBVYCSF-UHFFFAOYSA-N
XLogP4.92
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.54
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[1-ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid (CID 87719292) is 1-[1-ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid is CCOC1(C(=O)C(F)(F)F)C=CC(c2ccccc2)=CC1CNC1CCC(NC)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GZZDINFCBVYCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N2O2.C2HF3O2/c1-3-31-23(22(30)24(25,26)27)14-13-18(17-7-5-4-6-8-17)15-19(23)16-29-21-11-9-20(28-2)10-12-21;3-2(4,5)1(6)7/h4-8,13-15,19-21,28-29H,3,9-12,16H2,1-2H3;(H,6,7).
What are the key properties of 1-[1-ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid?
1-[1-ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid has a molecular weight of 550.54 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87719292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).