1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

C41H41F3N2O4 — CID 144689291

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
SMILESCN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)CCC2.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H25NO2.C19H16F3NO2/c1-23(2)15-19-6-3-4-9-20(19)22(25)13-12-21(24)18-11-10-16-7-5-8-17(16)14-18;20-19(21,22)15-5-2-10-23-18(15)17(25)9-8-16(24)14-7-6-12-3-1-4-13(12)11-14/h3-4,6,9-11,14H,5,7-8,12-13,15H2,1-2H3;2,5-7,10-11H,1,3-4,8-9H2
InChIKeyDERYKMCCEUWIEM-UHFFFAOYSA-N
MW682.78 g/mol
LogP8.52
Rot. Bonds12

About 1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (PubChem CID 144689291) has the molecular formula C41H41F3N2O4 and a molecular weight of 682.78 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
PubChem CID144689291
Molecular FormulaC41H41F3N2O4
Molecular Weight682.78 g/mol
Exact Mass682.30
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
SMILESCN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)CCC2.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H25NO2.C19H16F3NO2/c1-23(2)15-19-6-3-4-9-20(19)22(25)13-12-21(24)18-11-10-16-7-5-8-17(16)14-18;20-19(21,22)15-5-2-10-23-18(15)17(25)9-8-16(24)14-7-6-12-3-1-4-13(12)11-14/h3-4,6,9-11,14H,5,7-8,12-13,15H2,1-2H3;2,5-7,10-11H,1,3-4,8-9H2
InChIKeyDERYKMCCEUWIEM-UHFFFAOYSA-N
XLogP8.52
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.78
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (CID 144689291) is 1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)CCC2.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
The InChIKey is DERYKMCCEUWIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2.C19H16F3NO2/c1-23(2)15-19-6-3-4-9-20(19)22(25)13-12-21(24)18-11-10-16-7-5-8-17(16)14-18;20-19(21,22)15-5-2-10-23-18(15)17(25)9-8-16(24)14-7-6-12-3-1-4-13(12)11-14/h3-4,6,9-11,14H,5,7-8,12-13,15H2,1-2H3;2,5-7,10-11H,1,3-4,8-9H2.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 682.78 g/mol, XLogP of 8.52, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 144689291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).