1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxylic acid

C19H21F2N3O4 — CID 17026771

IUPAC1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2cc(C(F)F)nc(N3CCC(C(=O)O)CC3)n2)cc1OC
InChIInChI=1S/C19H21F2N3O4/c1-27-15-4-3-12(9-16(15)28-2)13-10-14(17(20)21)23-19(22-13)24-7-5-11(6-8-24)18(25)26/h3-4,9-11,17H,5-8H2,1-2H3,(H,25,26)
InChIKeyAVAISGAUYNOMTP-UHFFFAOYSA-N
MW393.39 g/mol
LogP3.40
Rot. Bonds6

About 1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxylic acid

1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 17026771) has the molecular formula C19H21F2N3O4 and a molecular weight of 393.39 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID17026771
Molecular FormulaC19H21F2N3O4
Molecular Weight393.39 g/mol
Exact Mass393.15
IUPAC Name1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2cc(C(F)F)nc(N3CCC(C(=O)O)CC3)n2)cc1OC
InChIInChI=1S/C19H21F2N3O4/c1-27-15-4-3-12(9-16(15)28-2)13-10-14(17(20)21)23-19(22-13)24-7-5-11(6-8-24)18(25)26/h3-4,9-11,17H,5-8H2,1-2H3,(H,25,26)
InChIKeyAVAISGAUYNOMTP-UHFFFAOYSA-N
XLogP3.40
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 17026771) is 1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxylic acid is COc1ccc(-c2cc(C(F)F)nc(N3CCC(C(=O)O)CC3)n2)cc1OC.
What is the InChIKey of 1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is AVAISGAUYNOMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O4/c1-27-15-4-3-12(9-16(15)28-2)13-10-14(17(20)21)23-19(22-13)24-7-5-11(6-8-24)18(25)26/h3-4,9-11,17H,5-8H2,1-2H3,(H,25,26).
What are the key properties of 1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 393.39 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 17026771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).