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

C29H23Cl2F2N3O4 — CID 59581390

IUPAC2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3,5-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1c(C(=O)N2CCC(Oc3cc(F)cc(F)c3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H23Cl2F2N3O4/c30-18-7-5-17(6-8-18)28-23(16-26(37)38)27(34-36(28)25-4-2-1-3-24(25)31)29(39)35-11-9-21(10-12-35)40-22-14-19(32)13-20(33)15-22/h1-8,13-15,21H,9-12,16H2,(H,37,38)
InChIKeyAWGMPBZNAWFZNQ-UHFFFAOYSA-N
MW586.42 g/mol
LogP6.43
Rot. Bonds7

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

2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3,5-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid (PubChem CID 59581390) has the molecular formula C29H23Cl2F2N3O4 and a molecular weight of 586.42 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3,5-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3,5-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid
PubChem CID59581390
Molecular FormulaC29H23Cl2F2N3O4
Molecular Weight586.42 g/mol
Exact Mass585.10
IUPAC Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3,5-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1c(C(=O)N2CCC(Oc3cc(F)cc(F)c3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H23Cl2F2N3O4/c30-18-7-5-17(6-8-18)28-23(16-26(37)38)27(34-36(28)25-4-2-1-3-24(25)31)29(39)35-11-9-21(10-12-35)40-22-14-19(32)13-20(33)15-22/h1-8,13-15,21H,9-12,16H2,(H,37,38)
InChIKeyAWGMPBZNAWFZNQ-UHFFFAOYSA-N
XLogP6.43
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.42
LogP ≤ 56.43
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-(3,5-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3,5-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid (CID 59581390) is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3,5-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3,5-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3,5-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid is O=C(O)Cc1c(C(=O)N2CCC(Oc3cc(F)cc(F)c3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3,5-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid?
The InChIKey is AWGMPBZNAWFZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2F2N3O4/c30-18-7-5-17(6-8-18)28-23(16-26(37)38)27(34-36(28)25-4-2-1-3-24(25)31)29(39)35-11-9-21(10-12-35)40-22-14-19(32)13-20(33)15-22/h1-8,13-15,21H,9-12,16H2,(H,37,38).
What are the key properties of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3,5-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid?
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3,5-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid has a molecular weight of 586.42 g/mol, XLogP of 6.43, 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-(3,5-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 59581390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).