ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate

C21H25F2N3O3 — CID 25381638

IUPACethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2cnn(CC)c2)C1
InChIInChI=1S/C21H25F2N3O3/c1-3-26-13-16(12-24-26)19(27)25-9-5-8-21(14-25,20(28)29-4-2)11-15-6-7-17(22)10-18(15)23/h6-7,10,12-13H,3-5,8-9,11,14H2,1-2H3/t21-/m1/s1
InChIKeyRCTIRKUXQUANRC-OAQYLSRUSA-N
MW405.45 g/mol
LogP3.21
Rot. Bonds6

About ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate

ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate (PubChem CID 25381638) has the molecular formula C21H25F2N3O3 and a molecular weight of 405.45 g/mol. Its IUPAC name is ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate
PubChem CID25381638
Molecular FormulaC21H25F2N3O3
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Nameethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2cnn(CC)c2)C1
InChIInChI=1S/C21H25F2N3O3/c1-3-26-13-16(12-24-26)19(27)25-9-5-8-21(14-25,20(28)29-4-2)11-15-6-7-17(22)10-18(15)23/h6-7,10,12-13H,3-5,8-9,11,14H2,1-2H3/t21-/m1/s1
InChIKeyRCTIRKUXQUANRC-OAQYLSRUSA-N
XLogP3.21
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate (CID 25381638) is ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate is CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2cnn(CC)c2)C1.
What is the InChIKey of ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate?
The InChIKey is RCTIRKUXQUANRC-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H25F2N3O3/c1-3-26-13-16(12-24-26)19(27)25-9-5-8-21(14-25,20(28)29-4-2)11-15-6-7-17(22)10-18(15)23/h6-7,10,12-13H,3-5,8-9,11,14H2,1-2H3/t21-/m1/s1.
What are the key properties of ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate?
ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 25381638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).