ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-3-carboxylate

C22H27F2N3O3 — CID 45208585

IUPACethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(C(=O)Cn2nc(C)cc2C)C1
InChIInChI=1S/C22H27F2N3O3/c1-4-30-21(29)22(12-17-6-7-18(23)11-19(17)24)8-5-9-26(14-22)20(28)13-27-16(3)10-15(2)25-27/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3
InChIKeyOCBFTGAAKWXHOR-UHFFFAOYSA-N
MW419.47 g/mol
LogP3.19
Rot. Bonds6

About ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-3-carboxylate

ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-3-carboxylate (PubChem CID 45208585) has the molecular formula C22H27F2N3O3 and a molecular weight of 419.47 g/mol. Its IUPAC name is ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-3-carboxylate
PubChem CID45208585
Molecular FormulaC22H27F2N3O3
Molecular Weight419.47 g/mol
Exact Mass419.20
IUPAC Nameethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(C(=O)Cn2nc(C)cc2C)C1
InChIInChI=1S/C22H27F2N3O3/c1-4-30-21(29)22(12-17-6-7-18(23)11-19(17)24)8-5-9-26(14-22)20(28)13-27-16(3)10-15(2)25-27/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3
InChIKeyOCBFTGAAKWXHOR-UHFFFAOYSA-N
XLogP3.19
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

CID 16187578
CID 16187578
CID 16188927
CID 16188927
CID 16190624
CID 16190624
CID 16190792
CID 16190792
CID 45180338
CID 45180338
CID 16190804
CID 16190804
CID 24816680
CID 24816680
CID 16189418
CID 16189418
CID 16190367
CID 16190367
CID 16191133
CID 16191133
CID 16192152
CID 16192152
CID 24792926
CID 24792926

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-3-carboxylate (CID 45208585) is ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(C(=O)Cn2nc(C)cc2C)C1.
What is the InChIKey of ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-3-carboxylate?
The InChIKey is OCBFTGAAKWXHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O3/c1-4-30-21(29)22(12-17-6-7-18(23)11-19(17)24)8-5-9-26(14-22)20(28)13-27-16(3)10-15(2)25-27/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3.
What are the key properties of ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-3-carboxylate?
ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-3-carboxylate has a molecular weight of 419.47 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 45208585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).