2-[1-[2-[4-[5-[1-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid

C27H24Cl2F3N5O4 — CID 66955629

About 2-[1-[2-[4-[5-[1-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid

2-[1-[2-[4-[5-[1-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid (PubChem CID 66955629) has the molecular formula C27H24Cl2F3N5O4 and a molecular weight of 610.42 g/mol. Its IUPAC name is 2-[1-[2-[4-[5-[1-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[4-[5-[1-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid
• PubChem CID: 66955629
• Molecular Formula: C27H24Cl2F3N5O4
• Molecular Weight: 610.42 g/mol
• Exact Mass: 609.12
• IUPAC Name: 2-[1-[2-[4-[5-[1-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid
• SMILES: O=C(O)CC1CCCN(CC(O)c2ccc(-c3noc(-c4cnn(-c5ccc(Cl)c(Cl)c5)c4C(F)(F)F)n3)cc2)C1
• InChI: InChI=1S/C27H24Cl2F3N5O4/c28-20-8-7-18(11-21(20)29)37-24(27(30,31)32)19(12-33-37)26-34-25(35-41-26)17-5-3-16(4-6-17)22(38)14-36-9-1-2-15(13-36)10-23(39)40/h3-8,11-12,15,22,38H,1-2,9-10,13-14H2,(H,39,40)
• InChIKey: QOZKDPPGKUWYLO-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 117.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.42
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-[5-[1-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[1-[2-[4-[5-[1-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid (CID 66955629) is 2-[1-[2-[4-[5-[1-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[2-[4-[5-[1-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[1-[2-[4-[5-[1-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(CC(O)c2ccc(-c3noc(-c4cnn(-c5ccc(Cl)c(Cl)c5)c4C(F)(F)F)n3)cc2)C1.

What is the InChIKey of 2-[1-[2-[4-[5-[1-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid?

The InChIKey is QOZKDPPGKUWYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2F3N5O4/c28-20-8-7-18(11-21(20)29)37-24(27(30,31)32)19(12-33-37)26-34-25(35-41-26)17-5-3-16(4-6-17)22(38)14-36-9-1-2-15(13-36)10-23(39)40/h3-8,11-12,15,22,38H,1-2,9-10,13-14H2,(H,39,40).

What are the key properties of 2-[1-[2-[4-[5-[1-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid?

2-[1-[2-[4-[5-[1-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid has a molecular weight of 610.42 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[4-[5-[1-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 66955629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).