2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3-fluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid

C29H24Cl2FN3O4 — CID 67265146

IUPAC2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3-fluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1c(C(=O)N2CCC(Oc3cccc(F)c3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H24Cl2FN3O4/c30-19-10-8-18(9-11-19)28-23(17-26(36)37)27(33-35(28)25-7-2-1-6-24(25)31)29(38)34-14-12-21(13-15-34)39-22-5-3-4-20(32)16-22/h1-11,16,21H,12-15,17H2,(H,36,37)
InChIKeyXFQOAWVJFSIVRE-UHFFFAOYSA-N
MW568.43 g/mol
LogP6.30
Rot. Bonds7

About 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3-fluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid

2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3-fluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid (PubChem CID 67265146) has the molecular formula C29H24Cl2FN3O4 and a molecular weight of 568.43 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3-fluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3-fluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid
PubChem CID67265146
Molecular FormulaC29H24Cl2FN3O4
Molecular Weight568.43 g/mol
Exact Mass567.11
IUPAC Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3-fluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1c(C(=O)N2CCC(Oc3cccc(F)c3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H24Cl2FN3O4/c30-19-10-8-18(9-11-19)28-23(17-26(36)37)27(33-35(28)25-7-2-1-6-24(25)31)29(38)34-14-12-21(13-15-34)39-22-5-3-4-20(32)16-22/h1-11,16,21H,12-15,17H2,(H,36,37)
InChIKeyXFQOAWVJFSIVRE-UHFFFAOYSA-N
XLogP6.30
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.43
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3-fluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3-fluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid (CID 67265146) is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3-fluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3-fluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3-fluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid is O=C(O)Cc1c(C(=O)N2CCC(Oc3cccc(F)c3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3-fluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid?
The InChIKey is XFQOAWVJFSIVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2FN3O4/c30-19-10-8-18(9-11-19)28-23(17-26(36)37)27(33-35(28)25-7-2-1-6-24(25)31)29(38)34-14-12-21(13-15-34)39-22-5-3-4-20(32)16-22/h1-11,16,21H,12-15,17H2,(H,36,37).
What are the key properties of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3-fluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid?
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3-fluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid has a molecular weight of 568.43 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3-fluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 67265146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).