methane;1-(1-methylpiperidin-4-yl)-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethylidene]cyclohexa-2,5-dien-1-yl]ethanone;4-(1-methylpiperidin-4-yl)-2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]butane-1,4-dione;2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]ethanone

C60H61F9N4O5 — CID 161175407

IUPACmethane;1-(1-methylpiperidin-4-yl)-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethylidene]cyclohexa-2,5-dien-1-yl]ethanone;4-(1-methylpiperidin-4-yl)-2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]butane-1,4-dione;2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESC.CN1CCC(C(=O)CC(C(=O)c2cccc(C(F)(F)F)c2)c2ccncc2)CC1.CN1CCC(C(=O)CC2C=CC(=CC(=O)c3cccc(C(F)(F)F)c3)C=C2)CC1.O=C(Cc1ccncc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H24F3NO2.C22H23F3N2O2.C14H10F3NO.CH4/c1-27-11-9-18(10-12-27)21(28)13-16-5-7-17(8-6-16)14-22(29)19-3-2-4-20(15-19)23(24,25)26;1-27-11-7-16(8-12-27)20(28)14-19(15-5-9-26-10-6-15)21(29)17-3-2-4-18(13-17)22(23,24)25;15-14(16,17)12-3-1-2-11(9-12)13(19)8-10-4-6-18-7-5-10;/h2-8,14-16,18H,9-13H2,1H3;2-6,9-10,13,16,19H,7-8,11-12,14H2,1H3;1-7,9H,8H2;1H4/b17-14-;;;
InChIKeyURSTYDQLUOPAHP-AXKCEZBTSA-N
MW1089.15 g/mol
LogP13.39
Rot. Bonds14

About methane;1-(1-methylpiperidin-4-yl)-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethylidene]cyclohexa-2,5-dien-1-yl]ethanone;4-(1-methylpiperidin-4-yl)-2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]butane-1,4-dione;2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]ethanone

methane;1-(1-methylpiperidin-4-yl)-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethylidene]cyclohexa-2,5-dien-1-yl]ethanone;4-(1-methylpiperidin-4-yl)-2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]butane-1,4-dione;2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 161175407) has the molecular formula C60H61F9N4O5 and a molecular weight of 1089.15 g/mol. Its IUPAC name is methane;1-(1-methylpiperidin-4-yl)-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethylidene]cyclohexa-2,5-dien-1-yl]ethanone;4-(1-methylpiperidin-4-yl)-2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]butane-1,4-dione;2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Namemethane;1-(1-methylpiperidin-4-yl)-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethylidene]cyclohexa-2,5-dien-1-yl]ethanone;4-(1-methylpiperidin-4-yl)-2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]butane-1,4-dione;2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID161175407
Molecular FormulaC60H61F9N4O5
Molecular Weight1089.15 g/mol
Exact Mass1088.45
IUPAC Namemethane;1-(1-methylpiperidin-4-yl)-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethylidene]cyclohexa-2,5-dien-1-yl]ethanone;4-(1-methylpiperidin-4-yl)-2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]butane-1,4-dione;2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESC.CN1CCC(C(=O)CC(C(=O)c2cccc(C(F)(F)F)c2)c2ccncc2)CC1.CN1CCC(C(=O)CC2C=CC(=CC(=O)c3cccc(C(F)(F)F)c3)C=C2)CC1.O=C(Cc1ccncc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H24F3NO2.C22H23F3N2O2.C14H10F3NO.CH4/c1-27-11-9-18(10-12-27)21(28)13-16-5-7-17(8-6-16)14-22(29)19-3-2-4-20(15-19)23(24,25)26;1-27-11-7-16(8-12-27)20(28)14-19(15-5-9-26-10-6-15)21(29)17-3-2-4-18(13-17)22(23,24)25;15-14(16,17)12-3-1-2-11(9-12)13(19)8-10-4-6-18-7-5-10;/h2-8,14-16,18H,9-13H2,1H3;2-6,9-10,13,16,19H,7-8,11-12,14H2,1H3;1-7,9H,8H2;1H4/b17-14-;;;
InChIKeyURSTYDQLUOPAHP-AXKCEZBTSA-N
XLogP13.39
TPSA117.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.15
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methane;1-(1-methylpiperidin-4-yl)-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethylidene]cyclohexa-2,5-dien-1-yl]ethanone;4-(1-methylpiperidin-4-yl)-2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]butane-1,4-dione;2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(4-phenyl-3-pyridinyl)methyl]benzamide
CID 73355480
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(4-phenyl-3-pyridinyl)methyl]pyridine-4-carboxamide
CID 73353942
Piperidinium europium benzoyl trifluoroacetonate
CID 11979537
1-(Pyridin-2-yl)-2-[2-(trifluoromethyl)benzyl]-3-[2-(trifluoromethyl)phenyl]propan-1-one
CID 139083086
Bis(pyridine-kappaN)bis[4,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dionato-\ kappa^2^O,O']cobalt(II)
CID 168309437
europium(3+);methanol;4-[(E)-2-pyridin-4-ylethenyl]pyridine;tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate)
CID 168351005
bis(gadolinium(3+));methanol;hexakis((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine
CID 168351006
bis(europium(3+));methanol;hexakis((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine
CID 168351007
gadolinium(3+);methanol;4-[(E)-2-pyridin-4-ylethenyl]pyridine;tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate)
CID 168351008
4-Isonicotinoyl-3,5-diphenyl-1,7-di(4-pyridinyl)-1,7-heptanedione
CID 392290
(2,5-Difluorophenyl)[1-(5-isoquinolinylmethyl)-3-piperidinyl]methanone
CID 45194349
4-Phenyl-2-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]butane-1,4-dione
CID 18939019

Frequently Asked Questions

What is the IUPAC name of methane;1-(1-methylpiperidin-4-yl)-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethylidene]cyclohexa-2,5-dien-1-yl]ethanone;4-(1-methylpiperidin-4-yl)-2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]butane-1,4-dione;2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of methane;1-(1-methylpiperidin-4-yl)-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethylidene]cyclohexa-2,5-dien-1-yl]ethanone;4-(1-methylpiperidin-4-yl)-2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]butane-1,4-dione;2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]ethanone (CID 161175407) is methane;1-(1-methylpiperidin-4-yl)-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethylidene]cyclohexa-2,5-dien-1-yl]ethanone;4-(1-methylpiperidin-4-yl)-2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]butane-1,4-dione;2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for methane;1-(1-methylpiperidin-4-yl)-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethylidene]cyclohexa-2,5-dien-1-yl]ethanone;4-(1-methylpiperidin-4-yl)-2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]butane-1,4-dione;2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for methane;1-(1-methylpiperidin-4-yl)-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethylidene]cyclohexa-2,5-dien-1-yl]ethanone;4-(1-methylpiperidin-4-yl)-2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]butane-1,4-dione;2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]ethanone is C.CN1CCC(C(=O)CC(C(=O)c2cccc(C(F)(F)F)c2)c2ccncc2)CC1.CN1CCC(C(=O)CC2C=CC(=CC(=O)c3cccc(C(F)(F)F)c3)C=C2)CC1.O=C(Cc1ccncc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methane;1-(1-methylpiperidin-4-yl)-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethylidene]cyclohexa-2,5-dien-1-yl]ethanone;4-(1-methylpiperidin-4-yl)-2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]butane-1,4-dione;2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is URSTYDQLUOPAHP-AXKCEZBTSA-N. The full InChI is InChI=1S/C23H24F3NO2.C22H23F3N2O2.C14H10F3NO.CH4/c1-27-11-9-18(10-12-27)21(28)13-16-5-7-17(8-6-16)14-22(29)19-3-2-4-20(15-19)23(24,25)26;1-27-11-7-16(8-12-27)20(28)14-19(15-5-9-26-10-6-15)21(29)17-3-2-4-18(13-17)22(23,24)25;15-14(16,17)12-3-1-2-11(9-12)13(19)8-10-4-6-18-7-5-10;/h2-8,14-16,18H,9-13H2,1H3;2-6,9-10,13,16,19H,7-8,11-12,14H2,1H3;1-7,9H,8H2;1H4/b17-14-;;;.
What are the key properties of methane;1-(1-methylpiperidin-4-yl)-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethylidene]cyclohexa-2,5-dien-1-yl]ethanone;4-(1-methylpiperidin-4-yl)-2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]butane-1,4-dione;2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]ethanone?
methane;1-(1-methylpiperidin-4-yl)-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethylidene]cyclohexa-2,5-dien-1-yl]ethanone;4-(1-methylpiperidin-4-yl)-2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]butane-1,4-dione;2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 1089.15 g/mol, XLogP of 13.39, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-(1-methylpiperidin-4-yl)-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethylidene]cyclohexa-2,5-dien-1-yl]ethanone;4-(1-methylpiperidin-4-yl)-2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]butane-1,4-dione;2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 161175407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).