5-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methylbenzene-1,3-dicarboxylic acid

C25H30FNO4 — CID 175262001

IUPAC5-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(CC2CCC(C(c3ccc(F)cc3)N(C)C)CC2)cc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C25H30FNO4/c1-15-19(13-20(24(28)29)14-22(15)25(30)31)12-16-4-6-17(7-5-16)23(27(2)3)18-8-10-21(26)11-9-18/h8-11,13-14,16-17,23H,4-7,12H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyYVNVSOFIMCBIPF-UHFFFAOYSA-N
MW427.52 g/mol
LogP5.18
Rot. Bonds7

About 5-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methylbenzene-1,3-dicarboxylic acid

5-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methylbenzene-1,3-dicarboxylic acid (PubChem CID 175262001) has the molecular formula C25H30FNO4 and a molecular weight of 427.52 g/mol. Its IUPAC name is 5-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methylbenzene-1,3-dicarboxylic acid
PubChem CID175262001
Molecular FormulaC25H30FNO4
Molecular Weight427.52 g/mol
Exact Mass427.22
IUPAC Name5-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(CC2CCC(C(c3ccc(F)cc3)N(C)C)CC2)cc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C25H30FNO4/c1-15-19(13-20(24(28)29)14-22(15)25(30)31)12-16-4-6-17(7-5-16)23(27(2)3)18-8-10-21(26)11-9-18/h8-11,13-14,16-17,23H,4-7,12H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyYVNVSOFIMCBIPF-UHFFFAOYSA-N
XLogP5.18
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methylbenzene-1,3-dicarboxylic acid (CID 175262001) is 5-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methylbenzene-1,3-dicarboxylic acid is Cc1c(CC2CCC(C(c3ccc(F)cc3)N(C)C)CC2)cc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 5-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is YVNVSOFIMCBIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO4/c1-15-19(13-20(24(28)29)14-22(15)25(30)31)12-16-4-6-17(7-5-16)23(27(2)3)18-8-10-21(26)11-9-18/h8-11,13-14,16-17,23H,4-7,12H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 5-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methylbenzene-1,3-dicarboxylic acid?
5-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 427.52 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 175262001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).