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

C24H31F3N2O2 — CID 87719293

IUPAC1-[1-ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethanone
SMILESCCOC1(C(=O)C(F)(F)F)C=CC(c2ccccc2)=CC1CNC1CCC(NC)CC1
InChIInChI=1S/C24H31F3N2O2/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/h4-8,13-15,19-21,28-29H,3,9-12,16H2,1-2H3
InChIKeyTYIQCBYNHMPARP-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.28
Rot. Bonds8

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

1-[1-ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethanone (PubChem CID 87719293) has the molecular formula C24H31F3N2O2 and a molecular weight of 436.52 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.

Molecular Properties

Compound Name1-[1-ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethanone
PubChem CID87719293
Molecular FormulaC24H31F3N2O2
Molecular Weight436.52 g/mol
Exact Mass436.23
IUPAC Name1-[1-ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethanone
SMILESCCOC1(C(=O)C(F)(F)F)C=CC(c2ccccc2)=CC1CNC1CCC(NC)CC1
InChIInChI=1S/C24H31F3N2O2/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/h4-8,13-15,19-21,28-29H,3,9-12,16H2,1-2H3
InChIKeyTYIQCBYNHMPARP-UHFFFAOYSA-N
XLogP4.28
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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?
The IUPAC name of 1-[1-ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethanone (CID 87719293) is 1-[1-ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethanone.
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?
The canonical SMILES for 1-[1-ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethanone is CCOC1(C(=O)C(F)(F)F)C=CC(c2ccccc2)=CC1CNC1CCC(NC)CC1.
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?
The InChIKey is TYIQCBYNHMPARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N2O2/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/h4-8,13-15,19-21,28-29H,3,9-12,16H2,1-2H3.
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?
1-[1-ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 436.52 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 87719293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).