1-[4-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]ethanone

C96H110F9N11O9 — CID 162120383

IUPAC1-[4-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]ethanone
SMILESC=CC(=O)N1CCC(Oc2cc(CC(=O)c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)CC1.Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cccnc2)CC1.Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/2C33H37F3N4O3.C30H36F3N3O3/c1-23-3-4-24(20-31(23)43-28-9-13-40(14-10-28)32(42)25-7-11-37-12-8-25)19-30(41)26-5-6-27(29(21-26)33(34,35)36)22-39-17-15-38(2)16-18-39;1-23-5-6-24(19-31(23)43-28-9-12-40(13-10-28)32(42)26-4-3-11-37-21-26)18-30(41)25-7-8-27(29(20-25)33(34,35)36)22-39-16-14-38(2)15-17-39;1-4-29(38)36-11-9-25(10-12-36)39-28-18-22(6-5-21(28)2)17-27(37)23-7-8-24(26(19-23)30(31,32)33)20-35-15-13-34(3)14-16-35/h3-8,11-12,20-21,28H,9-10,13-19,22H2,1-2H3;3-8,11,19-21,28H,9-10,12-18,22H2,1-2H3;4-8,18-19,25H,1,9-17,20H2,2-3H3
InChIKeyZHIGBOAOVFJOIG-UHFFFAOYSA-N
MW1732.99 g/mol
LogP15.27
Rot. Bonds24

About 1-[4-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]ethanone

1-[4-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]ethanone (PubChem CID 162120383) has the molecular formula C96H110F9N11O9 and a molecular weight of 1732.99 g/mol. Its IUPAC name is 1-[4-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]ethanone
PubChem CID162120383
Molecular FormulaC96H110F9N11O9
Molecular Weight1732.99 g/mol
Exact Mass1731.83
IUPAC Name1-[4-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]ethanone
SMILESC=CC(=O)N1CCC(Oc2cc(CC(=O)c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)CC1.Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cccnc2)CC1.Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/2C33H37F3N4O3.C30H36F3N3O3/c1-23-3-4-24(20-31(23)43-28-9-13-40(14-10-28)32(42)25-7-11-37-12-8-25)19-30(41)26-5-6-27(29(21-26)33(34,35)36)22-39-17-15-38(2)16-18-39;1-23-5-6-24(19-31(23)43-28-9-12-40(13-10-28)32(42)26-4-3-11-37-21-26)18-30(41)25-7-8-27(29(20-25)33(34,35)36)22-39-16-14-38(2)15-17-39;1-4-29(38)36-11-9-25(10-12-36)39-28-18-22(6-5-21(28)2)17-27(37)23-7-8-24(26(19-23)30(31,32)33)20-35-15-13-34(3)14-16-35/h3-8,11-12,20-21,28H,9-10,13-19,22H2,1-2H3;3-8,11,19-21,28H,9-10,12-18,22H2,1-2H3;4-8,18-19,25H,1,9-17,20H2,2-3H3
InChIKeyZHIGBOAOVFJOIG-UHFFFAOYSA-N
XLogP15.27
TPSA185.05 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001732.99
LogP ≤ 515.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]ethanone with MolForge

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Related Compounds

4-[(4-Methylpiperazin-1-Yl)methyl]-N-(4-Methyl-3-{[1-(Pyridin-3-Ylcarbonyl)piperidin-4-Yl]oxy}phenyl)-3-(Trifluoromethyl)benzamide
CID 121232411
N-[3-[1-(2-fluoropyridine-3-carbonyl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 134133028
2-[3-[1-(Pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 147308217
2-[4-Methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 149440451
2-[4-Methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
CID 153142078
2-[3-[1-[5-(Dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]oxy-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 153191801
[(6R,9aS)-6-(4-hydroxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[(6R,9aS)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 157358798
2-[4-Methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 157381660
5-[2-[3-(1,1-difluoroethyl)-5-fluorophenoxy]ethyl]-N-(2-methylbutyl)pyridine-2-carboxamide;5-[[2-(1,1-difluoroethyl)phenyl]methoxymethyl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;5-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenoxy]ethyl]-N-(2-methylpropyl)pyridine-2-carboxamide;5-[(3-fluoro-4-methylphenyl)methoxymethyl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;5-[(3-fluorophenyl)methoxymethyl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;5-[2-[3-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-N-(2-methylpropyl)pyridine-2-carboxamide
CID 157907869
[(6R,9aS)-6-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 157989351
1-[2-(Difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one
CID 158081106
[(6R,9aS)-6-(4-ethoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;[(6R,9aS)-6-(4-hydroxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 158121970

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]ethanone?
The IUPAC name of 1-[4-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]ethanone (CID 162120383) is 1-[4-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]ethanone?
The canonical SMILES for 1-[4-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]ethanone is C=CC(=O)N1CCC(Oc2cc(CC(=O)c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)CC1.Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cccnc2)CC1.Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of 1-[4-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]ethanone?
The InChIKey is ZHIGBOAOVFJOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H37F3N4O3.C30H36F3N3O3/c1-23-3-4-24(20-31(23)43-28-9-13-40(14-10-28)32(42)25-7-11-37-12-8-25)19-30(41)26-5-6-27(29(21-26)33(34,35)36)22-39-17-15-38(2)16-18-39;1-23-5-6-24(19-31(23)43-28-9-12-40(13-10-28)32(42)26-4-3-11-37-21-26)18-30(41)25-7-8-27(29(20-25)33(34,35)36)22-39-16-14-38(2)15-17-39;1-4-29(38)36-11-9-25(10-12-36)39-28-18-22(6-5-21(28)2)17-27(37)23-7-8-24(26(19-23)30(31,32)33)20-35-15-13-34(3)14-16-35/h3-8,11-12,20-21,28H,9-10,13-19,22H2,1-2H3;3-8,11,19-21,28H,9-10,12-18,22H2,1-2H3;4-8,18-19,25H,1,9-17,20H2,2-3H3.
What are the key properties of 1-[4-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]ethanone?
1-[4-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]ethanone has a molecular weight of 1732.99 g/mol, XLogP of 15.27, 24 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]ethanone is sourced from PubChem (CID 162120383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).