ethyl 1-[3-[(3-fluorophenyl)methoxy]-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]piperidine-4-carboxylate

C26H27F2N3O4 — CID 16925833

IUPACethyl 1-[3-[(3-fluorophenyl)methoxy]-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)CC1
InChIInChI=1S/C26H27F2N3O4/c1-2-34-26(33)20-9-11-30(12-10-20)25(32)23-16-31(15-18-5-3-7-21(27)13-18)29-24(23)35-17-19-6-4-8-22(28)14-19/h3-8,13-14,16,20H,2,9-12,15,17H2,1H3
InChIKeyBBXSKVMNVQQURS-UHFFFAOYSA-N
MW483.52 g/mol
LogP4.20
Rot. Bonds8

About ethyl 1-[3-[(3-fluorophenyl)methoxy]-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]piperidine-4-carboxylate

ethyl 1-[3-[(3-fluorophenyl)methoxy]-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]piperidine-4-carboxylate (PubChem CID 16925833) has the molecular formula C26H27F2N3O4 and a molecular weight of 483.52 g/mol. Its IUPAC name is ethyl 1-[3-[(3-fluorophenyl)methoxy]-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(3-fluorophenyl)methoxy]-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]piperidine-4-carboxylate
PubChem CID16925833
Molecular FormulaC26H27F2N3O4
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Nameethyl 1-[3-[(3-fluorophenyl)methoxy]-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)CC1
InChIInChI=1S/C26H27F2N3O4/c1-2-34-26(33)20-9-11-30(12-10-20)25(32)23-16-31(15-18-5-3-7-21(27)13-18)29-24(23)35-17-19-6-4-8-22(28)14-19/h3-8,13-14,16,20H,2,9-12,15,17H2,1H3
InChIKeyBBXSKVMNVQQURS-UHFFFAOYSA-N
XLogP4.20
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(3-fluorophenyl)methoxy]-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[(3-fluorophenyl)methoxy]-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]piperidine-4-carboxylate (CID 16925833) is ethyl 1-[3-[(3-fluorophenyl)methoxy]-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(3-fluorophenyl)methoxy]-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[(3-fluorophenyl)methoxy]-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)CC1.
What is the InChIKey of ethyl 1-[3-[(3-fluorophenyl)methoxy]-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is BBXSKVMNVQQURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O4/c1-2-34-26(33)20-9-11-30(12-10-20)25(32)23-16-31(15-18-5-3-7-21(27)13-18)29-24(23)35-17-19-6-4-8-22(28)14-19/h3-8,13-14,16,20H,2,9-12,15,17H2,1H3.
What are the key properties of ethyl 1-[3-[(3-fluorophenyl)methoxy]-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]piperidine-4-carboxylate?
ethyl 1-[3-[(3-fluorophenyl)methoxy]-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 483.52 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(3-fluorophenyl)methoxy]-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 16925833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).