4-(4-chlorophenyl)-1-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylic acid

C20H21ClF3N3O3 — CID 143493863

IUPAC4-(4-chlorophenyl)-1-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylic acid
SMILESCc1c(C(F)(F)F)nn(CC(=O)N2CCC(C(=O)O)(c3ccc(Cl)cc3)CC2)c1C
InChIInChI=1S/C20H21ClF3N3O3/c1-12-13(2)27(25-17(12)20(22,23)24)11-16(28)26-9-7-19(8-10-26,18(29)30)14-3-5-15(21)6-4-14/h3-6H,7-11H2,1-2H3,(H,29,30)
InChIKeyHVVHQVISVLYOFZ-UHFFFAOYSA-N
MW443.85 g/mol
LogP3.82
Rot. Bonds4

About 4-(4-chlorophenyl)-1-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylic acid

4-(4-chlorophenyl)-1-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylic acid (PubChem CID 143493863) has the molecular formula C20H21ClF3N3O3 and a molecular weight of 443.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylic acid
PubChem CID143493863
Molecular FormulaC20H21ClF3N3O3
Molecular Weight443.85 g/mol
Exact Mass443.12
IUPAC Name4-(4-chlorophenyl)-1-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylic acid
SMILESCc1c(C(F)(F)F)nn(CC(=O)N2CCC(C(=O)O)(c3ccc(Cl)cc3)CC2)c1C
InChIInChI=1S/C20H21ClF3N3O3/c1-12-13(2)27(25-17(12)20(22,23)24)11-16(28)26-9-7-19(8-10-26,18(29)30)14-3-5-15(21)6-4-14/h3-6H,7-11H2,1-2H3,(H,29,30)
InChIKeyHVVHQVISVLYOFZ-UHFFFAOYSA-N
XLogP3.82
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.85
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-1-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylic acid (CID 143493863) is 4-(4-chlorophenyl)-1-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-1-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-1-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylic acid is Cc1c(C(F)(F)F)nn(CC(=O)N2CCC(C(=O)O)(c3ccc(Cl)cc3)CC2)c1C.
What is the InChIKey of 4-(4-chlorophenyl)-1-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylic acid?
The InChIKey is HVVHQVISVLYOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O3/c1-12-13(2)27(25-17(12)20(22,23)24)11-16(28)26-9-7-19(8-10-26,18(29)30)14-3-5-15(21)6-4-14/h3-6H,7-11H2,1-2H3,(H,29,30).
What are the key properties of 4-(4-chlorophenyl)-1-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylic acid?
4-(4-chlorophenyl)-1-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylic acid has a molecular weight of 443.85 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 143493863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).