[2-(3-chlorophenyl)pyrrolidin-1-yl]-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanone

C27H20Cl2F3N3O — CID 68655854

About [2-(3-chlorophenyl)pyrrolidin-1-yl]-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanone

[2-(3-chlorophenyl)pyrrolidin-1-yl]-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanone (PubChem CID 68655854) has the molecular formula C27H20Cl2F3N3O and a molecular weight of 530.38 g/mol. Its IUPAC name is [2-(3-chlorophenyl)pyrrolidin-1-yl]-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanone.

Molecular Properties

• Compound Name: [2-(3-chlorophenyl)pyrrolidin-1-yl]-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanone
• PubChem CID: 68655854
• Molecular Formula: C27H20Cl2F3N3O
• Molecular Weight: 530.38 g/mol
• Exact Mass: 529.09
• IUPAC Name: [2-(3-chlorophenyl)pyrrolidin-1-yl]-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanone
• SMILES: O=C(c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1)N1CCCC1c1cccc(Cl)c1
• InChI: InChI=1S/C27H20Cl2F3N3O/c28-20-6-3-5-19(15-20)22-9-4-14-34(22)26(36)18-12-10-17(11-13-18)24-16-25(27(30,31)32)33-35(24)23-8-2-1-7-21(23)29/h1-3,5-8,10-13,15-16,22H,4,9,14H2
• InChIKey: MFSQPVBCHRQMQC-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 38.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.38
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)pyrrolidin-1-yl]-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanone?

The IUPAC name of [2-(3-chlorophenyl)pyrrolidin-1-yl]-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanone (CID 68655854) is [2-(3-chlorophenyl)pyrrolidin-1-yl]-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanone.

What is the SMILES notation for [2-(3-chlorophenyl)pyrrolidin-1-yl]-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanone?

The canonical SMILES for [2-(3-chlorophenyl)pyrrolidin-1-yl]-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanone is O=C(c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1)N1CCCC1c1cccc(Cl)c1.

What is the InChIKey of [2-(3-chlorophenyl)pyrrolidin-1-yl]-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanone?

The InChIKey is MFSQPVBCHRQMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2F3N3O/c28-20-6-3-5-19(15-20)22-9-4-14-34(22)26(36)18-12-10-17(11-13-18)24-16-25(27(30,31)32)33-35(24)23-8-2-1-7-21(23)29/h1-3,5-8,10-13,15-16,22H,4,9,14H2.

What are the key properties of [2-(3-chlorophenyl)pyrrolidin-1-yl]-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanone?

[2-(3-chlorophenyl)pyrrolidin-1-yl]-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanone has a molecular weight of 530.38 g/mol, XLogP of 7.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chlorophenyl)pyrrolidin-1-yl]-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanone is sourced from PubChem (CID 68655854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).