4-(2,3-dichlorophenyl)-2-(difluoromethyl)-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid

C19H23Cl2F2NO4 — CID 57325314

IUPAC4-(2,3-dichlorophenyl)-2-(difluoromethyl)-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid
SMILESCC(C)C1(C(=O)O)C(C)NC(C(F)F)C(C)(C(=O)O)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C19H23Cl2F2NO4/c1-8(2)19(17(27)28)9(3)24-14(15(22)23)18(4,16(25)26)13(19)10-6-5-7-11(20)12(10)21/h5-9,13-15,24H,1-4H3,(H,25,26)(H,27,28)
InChIKeyLHQYTTGMIWKISK-UHFFFAOYSA-N
MW438.30 g/mol
LogP4.52
Rot. Bonds5

About 4-(2,3-dichlorophenyl)-2-(difluoromethyl)-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid

4-(2,3-dichlorophenyl)-2-(difluoromethyl)-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid (PubChem CID 57325314) has the molecular formula C19H23Cl2F2NO4 and a molecular weight of 438.30 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-2-(difluoromethyl)-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)-2-(difluoromethyl)-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid
PubChem CID57325314
Molecular FormulaC19H23Cl2F2NO4
Molecular Weight438.30 g/mol
Exact Mass437.10
IUPAC Name4-(2,3-dichlorophenyl)-2-(difluoromethyl)-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid
SMILESCC(C)C1(C(=O)O)C(C)NC(C(F)F)C(C)(C(=O)O)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C19H23Cl2F2NO4/c1-8(2)19(17(27)28)9(3)24-14(15(22)23)18(4,16(25)26)13(19)10-6-5-7-11(20)12(10)21/h5-9,13-15,24H,1-4H3,(H,25,26)(H,27,28)
InChIKeyLHQYTTGMIWKISK-UHFFFAOYSA-N
XLogP4.52
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.30
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenyl)-2-(difluoromethyl)-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid?
The IUPAC name of 4-(2,3-dichlorophenyl)-2-(difluoromethyl)-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid (CID 57325314) is 4-(2,3-dichlorophenyl)-2-(difluoromethyl)-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(2,3-dichlorophenyl)-2-(difluoromethyl)-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid?
The canonical SMILES for 4-(2,3-dichlorophenyl)-2-(difluoromethyl)-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid is CC(C)C1(C(=O)O)C(C)NC(C(F)F)C(C)(C(=O)O)C1c1cccc(Cl)c1Cl.
What is the InChIKey of 4-(2,3-dichlorophenyl)-2-(difluoromethyl)-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid?
The InChIKey is LHQYTTGMIWKISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2F2NO4/c1-8(2)19(17(27)28)9(3)24-14(15(22)23)18(4,16(25)26)13(19)10-6-5-7-11(20)12(10)21/h5-9,13-15,24H,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 4-(2,3-dichlorophenyl)-2-(difluoromethyl)-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid?
4-(2,3-dichlorophenyl)-2-(difluoromethyl)-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid has a molecular weight of 438.30 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenyl)-2-(difluoromethyl)-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 57325314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).