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

C23H29F3N2O2 — CID 87862500

IUPAC2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone
SMILESCNC1CCC(NCC2C=C(c3ccccc3)C=CC2(OC)C(=O)C(F)(F)F)CC1
InChIInChI=1S/C23H29F3N2O2/c1-27-19-8-10-20(11-9-19)28-15-18-14-17(16-6-4-3-5-7-16)12-13-22(18,30-2)21(29)23(24,25)26/h3-7,12-14,18-20,27-28H,8-11,15H2,1-2H3
InChIKeyPYKKVYHEGVYLDW-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.89
Rot. Bonds7

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

2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone (PubChem CID 87862500) has the molecular formula C23H29F3N2O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone
PubChem CID87862500
Molecular FormulaC23H29F3N2O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC Name2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone
SMILESCNC1CCC(NCC2C=C(c3ccccc3)C=CC2(OC)C(=O)C(F)(F)F)CC1
InChIInChI=1S/C23H29F3N2O2/c1-27-19-8-10-20(11-9-19)28-15-18-14-17(16-6-4-3-5-7-16)12-13-22(18,30-2)21(29)23(24,25)26/h3-7,12-14,18-20,27-28H,8-11,15H2,1-2H3
InChIKeyPYKKVYHEGVYLDW-UHFFFAOYSA-N
XLogP3.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-Trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone;hydrochloride
CID 69188587
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
2,2,2-Trifluoroacetic acid;2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone
CID 87862499
4-N-[(6-fluoro-6-methoxy-3-phenylcyclohexa-2,4-dien-1-yl)methyl]-1-N-methylcyclohexane-1,4-diamine
CID 69166868
2,2,2-Trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone
CID 69188588
1-[1-Ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethanone
CID 87719293
4-N-[(6-fluoro-6-methoxy-3-phenylcyclohexa-2,4-dien-1-yl)methyl]-1-N-methylcyclohexane-1,4-diamine;hydrochloride
CID 69166867
1-[1-Ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone;hydrochloride
CID 69186672
1-Methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide;hydrochloride
CID 69188532
1-[1-Ethoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone
CID 69186673
1-Methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide
CID 69188533

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone (CID 87862500) is 2,2,2-trifluoro-1-[1-methoxy-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-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone is CNC1CCC(NCC2C=C(c3ccccc3)C=CC2(OC)C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone?
The InChIKey is PYKKVYHEGVYLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O2/c1-27-19-8-10-20(11-9-19)28-15-18-14-17(16-6-4-3-5-7-16)12-13-22(18,30-2)21(29)23(24,25)26/h3-7,12-14,18-20,27-28H,8-11,15H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone?
2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone has a molecular weight of 422.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone is sourced from PubChem (CID 87862500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).