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

C36H33F6N3O3 — CID 91598365

IUPAC4-(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
SMILESCN1CCC(C(=O)CC(C(=O)c2cccc(C(F)(F)F)c2)c2ccncc2)CC1.O=C(Cc1ccncc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N2O2.C14H10F3NO/c1-27-11-7-16(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/h2-6,9-10,13,16,19H,7-8,11-12,14H2,1H3;1-7,9H,8H2
InChIKeyMQVQZPYJEYANJQ-UHFFFAOYSA-N
MW669.67 g/mol
LogP7.89
Rot. Bonds9

About 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

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 91598365) has the molecular formula C36H33F6N3O3 and a molecular weight of 669.67 g/mol. Its IUPAC name is 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 Name4-(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 CID91598365
Molecular FormulaC36H33F6N3O3
Molecular Weight669.67 g/mol
Exact Mass669.24
IUPAC Name4-(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
SMILESCN1CCC(C(=O)CC(C(=O)c2cccc(C(F)(F)F)c2)c2ccncc2)CC1.O=C(Cc1ccncc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N2O2.C14H10F3NO/c1-27-11-7-16(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/h2-6,9-10,13,16,19H,7-8,11-12,14H2,1H3;1-7,9H,8H2
InChIKeyMQVQZPYJEYANJQ-UHFFFAOYSA-N
XLogP7.89
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.67
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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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Frequently Asked Questions

What is the IUPAC name of 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 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 91598365) is 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 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 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 CN1CCC(C(=O)CC(C(=O)c2cccc(C(F)(F)F)c2)c2ccncc2)CC1.O=C(Cc1ccncc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 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 MQVQZPYJEYANJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2.C14H10F3NO/c1-27-11-7-16(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/h2-6,9-10,13,16,19H,7-8,11-12,14H2,1H3;1-7,9H,8H2.
What are the key properties of 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?
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 669.67 g/mol, XLogP of 7.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 91598365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).