(3R)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid

C19H21F2N3O2 — CID 95554969

IUPAC(3R)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESCc1ncc(C)c(N2CCC[C@](Cc3ccc(F)cc3F)(C(=O)O)C2)n1
InChIInChI=1S/C19H21F2N3O2/c1-12-10-22-13(2)23-17(12)24-7-3-6-19(11-24,18(25)26)9-14-4-5-15(20)8-16(14)21/h4-5,8,10H,3,6-7,9,11H2,1-2H3,(H,25,26)/t19-/m1/s1
InChIKeyDGGWSAAYXMJVEF-LJQANCHMSA-N
MW361.39 g/mol
LogP3.29
Rot. Bonds4

About (3R)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid

(3R)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid (PubChem CID 95554969) has the molecular formula C19H21F2N3O2 and a molecular weight of 361.39 g/mol. Its IUPAC name is (3R)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid
PubChem CID95554969
Molecular FormulaC19H21F2N3O2
Molecular Weight361.39 g/mol
Exact Mass361.16
IUPAC Name(3R)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESCc1ncc(C)c(N2CCC[C@](Cc3ccc(F)cc3F)(C(=O)O)C2)n1
InChIInChI=1S/C19H21F2N3O2/c1-12-10-22-13(2)23-17(12)24-7-3-6-19(11-24,18(25)26)9-14-4-5-15(20)8-16(14)21/h4-5,8,10H,3,6-7,9,11H2,1-2H3,(H,25,26)/t19-/m1/s1
InChIKeyDGGWSAAYXMJVEF-LJQANCHMSA-N
XLogP3.29
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid (CID 95554969) is (3R)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid is Cc1ncc(C)c(N2CCC[C@](Cc3ccc(F)cc3F)(C(=O)O)C2)n1.
What is the InChIKey of (3R)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid?
The InChIKey is DGGWSAAYXMJVEF-LJQANCHMSA-N. The full InChI is InChI=1S/C19H21F2N3O2/c1-12-10-22-13(2)23-17(12)24-7-3-6-19(11-24,18(25)26)9-14-4-5-15(20)8-16(14)21/h4-5,8,10H,3,6-7,9,11H2,1-2H3,(H,25,26)/t19-/m1/s1.
What are the key properties of (3R)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid?
(3R)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid has a molecular weight of 361.39 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 95554969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).