2,7-difluoro-5,6-dimethoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one

C25H29F2NO3 — CID 118301538

IUPAC2,7-difluoro-5,6-dimethoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one
SMILESCOc1cc2c(c(F)c1OC)C(=O)C(F)(CC1CCN(Cc3ccc(C)cc3)CC1)C2
InChIInChI=1S/C25H29F2NO3/c1-16-4-6-18(7-5-16)15-28-10-8-17(9-11-28)13-25(27)14-19-12-20(30-2)23(31-3)22(26)21(19)24(25)29/h4-7,12,17H,8-11,13-15H2,1-3H3
InChIKeyRHVGENPIMMADQU-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.90
Rot. Bonds6

About 2,7-difluoro-5,6-dimethoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one

2,7-difluoro-5,6-dimethoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one (PubChem CID 118301538) has the molecular formula C25H29F2NO3 and a molecular weight of 429.51 g/mol. Its IUPAC name is 2,7-difluoro-5,6-dimethoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one.

Molecular Properties

Compound Name2,7-difluoro-5,6-dimethoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one
PubChem CID118301538
Molecular FormulaC25H29F2NO3
Molecular Weight429.51 g/mol
Exact Mass429.21
IUPAC Name2,7-difluoro-5,6-dimethoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one
SMILESCOc1cc2c(c(F)c1OC)C(=O)C(F)(CC1CCN(Cc3ccc(C)cc3)CC1)C2
InChIInChI=1S/C25H29F2NO3/c1-16-4-6-18(7-5-16)15-28-10-8-17(9-11-28)13-25(27)14-19-12-20(30-2)23(31-3)22(26)21(19)24(25)29/h4-7,12,17H,8-11,13-15H2,1-3H3
InChIKeyRHVGENPIMMADQU-UHFFFAOYSA-N
XLogP4.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,7-difluoro-5,6-dimethoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one?
The IUPAC name of 2,7-difluoro-5,6-dimethoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one (CID 118301538) is 2,7-difluoro-5,6-dimethoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one.
What is the SMILES notation for 2,7-difluoro-5,6-dimethoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one?
The canonical SMILES for 2,7-difluoro-5,6-dimethoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one is COc1cc2c(c(F)c1OC)C(=O)C(F)(CC1CCN(Cc3ccc(C)cc3)CC1)C2.
What is the InChIKey of 2,7-difluoro-5,6-dimethoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one?
The InChIKey is RHVGENPIMMADQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2NO3/c1-16-4-6-18(7-5-16)15-28-10-8-17(9-11-28)13-25(27)14-19-12-20(30-2)23(31-3)22(26)21(19)24(25)29/h4-7,12,17H,8-11,13-15H2,1-3H3.
What are the key properties of 2,7-difluoro-5,6-dimethoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one?
2,7-difluoro-5,6-dimethoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one has a molecular weight of 429.51 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-difluoro-5,6-dimethoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one is sourced from PubChem (CID 118301538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).