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

C29H23Cl2F2N3O4 — CID 67265331

IUPAC2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1c(C(=O)N2CCC(Oc3ccc(F)c(F)c3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H23Cl2F2N3O4/c30-18-7-5-17(6-8-18)28-21(16-26(37)38)27(34-36(28)25-4-2-1-3-22(25)31)29(39)35-13-11-19(12-14-35)40-20-9-10-23(32)24(33)15-20/h1-10,15,19H,11-14,16H2,(H,37,38)
InChIKeyCPZLRUORCAXVHA-UHFFFAOYSA-N
MW586.42 g/mol
LogP6.43
Rot. Bonds7

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

2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid (PubChem CID 67265331) 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-(3,4-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid
PubChem CID67265331
Molecular FormulaC29H23Cl2F2N3O4
Molecular Weight586.42 g/mol
Exact Mass585.10
IUPAC Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1c(C(=O)N2CCC(Oc3ccc(F)c(F)c3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H23Cl2F2N3O4/c30-18-7-5-17(6-8-18)28-21(16-26(37)38)27(34-36(28)25-4-2-1-3-22(25)31)29(39)35-13-11-19(12-14-35)40-20-9-10-23(32)24(33)15-20/h1-10,15,19H,11-14,16H2,(H,37,38)
InChIKeyCPZLRUORCAXVHA-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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Related Compounds

2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid
CID 67265397
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetic acid
CID 67265122
1-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]propan-2-one
CID 159474476
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid
CID 67265366
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-pyridin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid
CID 67265288
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetamide
CID 25024104
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[(4-fluorophenyl)methylcarbamoyl]pyrazol-4-yl]acetic acid
CID 69228973
[4-(4-chlorophenoxy)piperidin-1-yl]-(3-chloro-2-pyridinyl)methanone
CID 166335688
[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 46231079
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetonitrile
CID 46225145
acetylene;1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylic acid;ethane
CID 143816722
[4-(3,4-difluorophenoxy)piperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 84561785

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid (CID 67265331) is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid is O=C(O)Cc1c(C(=O)N2CCC(Oc3ccc(F)c(F)c3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid?
The InChIKey is CPZLRUORCAXVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2F2N3O4/c30-18-7-5-17(6-8-18)28-21(16-26(37)38)27(34-36(28)25-4-2-1-3-22(25)31)29(39)35-13-11-19(12-14-35)40-20-9-10-23(32)24(33)15-20/h1-10,15,19H,11-14,16H2,(H,37,38).
What are the key properties of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid?
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3,4-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-(3,4-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 67265331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).