ethyl 1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate

C26H22F7N3O3 — CID 46097777

IUPACethyl 1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)n(C2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C26H22F7N3O3/c1-2-39-24(38)21-14-22(15-3-5-19(27)6-4-15)36(34-21)20-7-9-35(10-8-20)23(37)16-11-17(25(28,29)30)13-18(12-16)26(31,32)33/h3-6,11-14,20H,2,7-10H2,1H3
InChIKeyMZEZUKFIXAAZKG-UHFFFAOYSA-N
MW557.47 g/mol
LogP6.38
Rot. Bonds5

About ethyl 1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate

ethyl 1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 46097777) has the molecular formula C26H22F7N3O3 and a molecular weight of 557.47 g/mol. Its IUPAC name is ethyl 1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate
PubChem CID46097777
Molecular FormulaC26H22F7N3O3
Molecular Weight557.47 g/mol
Exact Mass557.15
IUPAC Nameethyl 1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)n(C2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C26H22F7N3O3/c1-2-39-24(38)21-14-22(15-3-5-19(27)6-4-15)36(34-21)20-7-9-35(10-8-20)23(37)16-11-17(25(28,29)30)13-18(12-16)26(31,32)33/h3-6,11-14,20H,2,7-10H2,1H3
InChIKeyMZEZUKFIXAAZKG-UHFFFAOYSA-N
XLogP6.38
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.47
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate (CID 46097777) is ethyl 1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2)n(C2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of ethyl 1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is MZEZUKFIXAAZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F7N3O3/c1-2-39-24(38)21-14-22(15-3-5-19(27)6-4-15)36(34-21)20-7-9-35(10-8-20)23(37)16-11-17(25(28,29)30)13-18(12-16)26(31,32)33/h3-6,11-14,20H,2,7-10H2,1H3.
What are the key properties of ethyl 1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate?
ethyl 1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 557.47 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46097777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).