2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone

C22H26F4N2O — CID 69188588

IUPAC2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone
SMILESCNC1CCC(NCC2C=C(c3ccccc3)C=CC2(F)C(=O)C(F)(F)F)CC1
InChIInChI=1S/C22H26F4N2O/c1-27-18-7-9-19(10-8-18)28-14-17-13-16(15-5-3-2-4-6-15)11-12-21(17,23)20(29)22(24,25)26/h2-6,11-13,17-19,27-28H,7-10,14H2,1H3
InChIKeyRWXUYJIEKDKYFJ-UHFFFAOYSA-N
MW410.46 g/mol
LogP4.22
Rot. Bonds6

About 2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone

2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone (PubChem CID 69188588) has the molecular formula C22H26F4N2O and a molecular weight of 410.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone
PubChem CID69188588
Molecular FormulaC22H26F4N2O
Molecular Weight410.46 g/mol
Exact Mass410.20
IUPAC Name2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone
SMILESCNC1CCC(NCC2C=C(c3ccccc3)C=CC2(F)C(=O)C(F)(F)F)CC1
InChIInChI=1S/C22H26F4N2O/c1-27-18-7-9-19(10-8-18)28-14-17-13-16(15-5-3-2-4-6-15)11-12-21(17,23)20(29)22(24,25)26/h2-6,11-13,17-19,27-28H,7-10,14H2,1H3
InChIKeyRWXUYJIEKDKYFJ-UHFFFAOYSA-N
XLogP4.22
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone (CID 69188588) is 2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone is CNC1CCC(NCC2C=C(c3ccccc3)C=CC2(F)C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone?
The InChIKey is RWXUYJIEKDKYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4N2O/c1-27-18-7-9-19(10-8-18)28-14-17-13-16(15-5-3-2-4-6-15)11-12-21(17,23)20(29)22(24,25)26/h2-6,11-13,17-19,27-28H,7-10,14H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone?
2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone has a molecular weight of 410.46 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone is sourced from PubChem (CID 69188588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).