2-(2,5-dimethylphenyl)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone

C35H35F4N5O4 — CID 58428925

About 2-(2,5-dimethylphenyl)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone

2-(2,5-dimethylphenyl)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 58428925) has the molecular formula C35H35F4N5O4 and a molecular weight of 665.69 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 2-(2,5-dimethylphenyl)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone
• PubChem CID: 58428925
• Molecular Formula: C35H35F4N5O4
• Molecular Weight: 665.69 g/mol
• Exact Mass: 665.26
• IUPAC Name: 2-(2,5-dimethylphenyl)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone
• SMILES: Cc1ccc(C)c(C(O)C(=O)N2CCN(c3ccc(CC(=O)c4oc(N5CCC(c6cccc(F)c6)C5)nc4C(F)(F)F)cn3)CC2)c1
• InChI: InChI=1S/C35H35F4N5O4/c1-21-6-7-22(2)27(16-21)30(46)33(47)43-14-12-42(13-15-43)29-9-8-23(19-40-29)17-28(45)31-32(35(37,38)39)41-34(48-31)44-11-10-25(20-44)24-4-3-5-26(36)18-24/h3-9,16,18-19,25,30,46H,10-15,17,20H2,1-2H3
• InChIKey: HNIUIMRXSJLUHE-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.69
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone?

The IUPAC name of 2-(2,5-dimethylphenyl)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone (CID 58428925) is 2-(2,5-dimethylphenyl)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone.

What is the SMILES notation for 2-(2,5-dimethylphenyl)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone?

The canonical SMILES for 2-(2,5-dimethylphenyl)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone is Cc1ccc(C)c(C(O)C(=O)N2CCN(c3ccc(CC(=O)c4oc(N5CCC(c6cccc(F)c6)C5)nc4C(F)(F)F)cn3)CC2)c1.

What is the InChIKey of 2-(2,5-dimethylphenyl)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone?

The InChIKey is HNIUIMRXSJLUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F4N5O4/c1-21-6-7-22(2)27(16-21)30(46)33(47)43-14-12-42(13-15-43)29-9-8-23(19-40-29)17-28(45)31-32(35(37,38)39)41-34(48-31)44-11-10-25(20-44)24-4-3-5-26(36)18-24/h3-9,16,18-19,25,30,46H,10-15,17,20H2,1-2H3.

What are the key properties of 2-(2,5-dimethylphenyl)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone?

2-(2,5-dimethylphenyl)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 665.69 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dimethylphenyl)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 58428925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).