ethyl 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]piperidine-4-carboxylate

C25H23ClF3N3O3 — CID 59632014

IUPACethyl 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C25H23ClF3N3O3/c1-2-35-24(34)18-11-13-31(14-12-18)23(33)17-9-7-16(8-10-17)21-15-22(25(27,28)29)30-32(21)20-6-4-3-5-19(20)26/h3-10,15,18H,2,11-14H2,1H3
InChIKeyBTRDBMGNSMRODD-UHFFFAOYSA-N
MW505.92 g/mol
LogP5.63
Rot. Bonds5

About ethyl 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]piperidine-4-carboxylate

ethyl 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]piperidine-4-carboxylate (PubChem CID 59632014) has the molecular formula C25H23ClF3N3O3 and a molecular weight of 505.92 g/mol. Its IUPAC name is ethyl 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]piperidine-4-carboxylate
PubChem CID59632014
Molecular FormulaC25H23ClF3N3O3
Molecular Weight505.92 g/mol
Exact Mass505.14
IUPAC Nameethyl 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C25H23ClF3N3O3/c1-2-35-24(34)18-11-13-31(14-12-18)23(33)17-9-7-16(8-10-17)21-15-22(25(27,28)29)30-32(21)20-6-4-3-5-19(20)26/h3-10,15,18H,2,11-14H2,1H3
InChIKeyBTRDBMGNSMRODD-UHFFFAOYSA-N
XLogP5.63
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.92
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]piperidine-4-carboxylate (CID 59632014) is ethyl 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]piperidine-4-carboxylate?
The InChIKey is BTRDBMGNSMRODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O3/c1-2-35-24(34)18-11-13-31(14-12-18)23(33)17-9-7-16(8-10-17)21-15-22(25(27,28)29)30-32(21)20-6-4-3-5-19(20)26/h3-10,15,18H,2,11-14H2,1H3.
What are the key properties of ethyl 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]piperidine-4-carboxylate?
ethyl 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]piperidine-4-carboxylate has a molecular weight of 505.92 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 59632014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).