ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxylate

C20H21ClF3N3O3 — CID 45181822

IUPACethyl 3-[(3-chlorophenyl)methyl]-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1
InChIInChI=1S/C20H21ClF3N3O3/c1-2-30-18(29)19(11-13-5-3-6-14(21)9-13)7-4-8-27(12-19)17(28)15-10-16(26-25-15)20(22,23)24/h3,5-6,9-10H,2,4,7-8,11-12H2,1H3,(H,25,26)
InChIKeyDBHOZLMNCFYMJI-UHFFFAOYSA-N
MW443.85 g/mol
LogP4.11
Rot. Bonds5

About ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxylate

ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxylate (PubChem CID 45181822) has the molecular formula C20H21ClF3N3O3 and a molecular weight of 443.85 g/mol. Its IUPAC name is ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-chlorophenyl)methyl]-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxylate
PubChem CID45181822
Molecular FormulaC20H21ClF3N3O3
Molecular Weight443.85 g/mol
Exact Mass443.12
IUPAC Nameethyl 3-[(3-chlorophenyl)methyl]-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1
InChIInChI=1S/C20H21ClF3N3O3/c1-2-30-18(29)19(11-13-5-3-6-14(21)9-13)7-4-8-27(12-19)17(28)15-10-16(26-25-15)20(22,23)24/h3,5-6,9-10H,2,4,7-8,11-12H2,1H3,(H,25,26)
InChIKeyDBHOZLMNCFYMJI-UHFFFAOYSA-N
XLogP4.11
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.85
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxylate (CID 45181822) is ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1.
What is the InChIKey of ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is DBHOZLMNCFYMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O3/c1-2-30-18(29)19(11-13-5-3-6-14(21)9-13)7-4-8-27(12-19)17(28)15-10-16(26-25-15)20(22,23)24/h3,5-6,9-10H,2,4,7-8,11-12H2,1H3,(H,25,26).
What are the key properties of ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxylate?
ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 443.85 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 45181822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).