1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]pentan-2-ol

C21H32F4N2O2 — CID 10454812

IUPAC1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CN1CC(C)N(C)C(C)C1)C(F)(F)F
InChIInChI=1S/C21H32F4N2O2/c1-14-10-27(11-15(2)26(14)5)13-20(28,21(23,24)25)12-19(3,4)17-9-16(22)7-8-18(17)29-6/h7-9,14-15,28H,10-13H2,1-6H3
InChIKeyGAGLDEMCGIJQQI-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.82
Rot. Bonds6

About 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]pentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]pentan-2-ol (PubChem CID 10454812) has the molecular formula C21H32F4N2O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]pentan-2-ol
PubChem CID10454812
Molecular FormulaC21H32F4N2O2
Molecular Weight420.49 g/mol
Exact Mass420.24
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CN1CC(C)N(C)C(C)C1)C(F)(F)F
InChIInChI=1S/C21H32F4N2O2/c1-14-10-27(11-15(2)26(14)5)13-20(28,21(23,24)25)12-19(3,4)17-9-16(22)7-8-18(17)29-6/h7-9,14-15,28H,10-13H2,1-6H3
InChIKeyGAGLDEMCGIJQQI-UHFFFAOYSA-N
XLogP3.82
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]pentan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperidine-4-carboxylic acid
CID 141092116
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2,3,5-trifluorophenyl)methyl]pentan-2-ol
CID 10151117
2-(2,6-dimethylmorpholin-4-yl)-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(trifluoromethyl)hexan-3-ol
CID 71086796
methyl 5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 71210621
methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 23584372
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(1-methylindol-2-yl)methyl]pentan-2-ol
CID 10238042
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[3,2-b]pyridin-1-ylmethyl)pentan-2-ol
CID 11384310
(2S)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol
CID 69415325
2-[(3,4-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10238296
2-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,3-dihydroquinoxalin-1-yl]benzaldehyde
CID 87676061
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]pentan-2-ol
CID 66688435
4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile
CID 10287444

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]pentan-2-ol (CID 10454812) is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]pentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(CN1CC(C)N(C)C(C)C1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]pentan-2-ol?
The InChIKey is GAGLDEMCGIJQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F4N2O2/c1-14-10-27(11-15(2)26(14)5)13-20(28,21(23,24)25)12-19(3,4)17-9-16(22)7-8-18(17)29-6/h7-9,14-15,28H,10-13H2,1-6H3.
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]pentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]pentan-2-ol has a molecular weight of 420.49 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]pentan-2-ol is sourced from PubChem (CID 10454812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).