2-fluoro-4-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile

C27H24F5N3O2 — CID 166907917

About 2-fluoro-4-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile

2-fluoro-4-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile (PubChem CID 166907917) has the molecular formula C27H24F5N3O2 and a molecular weight of 517.50 g/mol. Its IUPAC name is 2-fluoro-4-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-fluoro-4-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile
• PubChem CID: 166907917
• Molecular Formula: C27H24F5N3O2
• Molecular Weight: 517.50 g/mol
• Exact Mass: 517.18
• IUPAC Name: 2-fluoro-4-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile
• SMILES: COc1ccc(CCC2C(c3ccc(C#N)c(F)c3)=NC(C(=O)N3CCCCC3)=C2C(F)(F)F)cc1F
• InChI: InChI=1S/C27H24F5N3O2/c1-37-22-10-6-16(13-21(22)29)5-9-19-23(27(30,31)32)25(26(36)35-11-3-2-4-12-35)34-24(19)17-7-8-18(15-33)20(28)14-17/h6-8,10,13-14,19H,2-5,9,11-12H2,1H3
• InChIKey: UAILJNBQVIWLDM-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 65.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile?

The IUPAC name of 2-fluoro-4-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile (CID 166907917) is 2-fluoro-4-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile.

What is the SMILES notation for 2-fluoro-4-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile?

The canonical SMILES for 2-fluoro-4-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile is COc1ccc(CCC2C(c3ccc(C#N)c(F)c3)=NC(C(=O)N3CCCCC3)=C2C(F)(F)F)cc1F.

What is the InChIKey of 2-fluoro-4-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile?

The InChIKey is UAILJNBQVIWLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5N3O2/c1-37-22-10-6-16(13-21(22)29)5-9-19-23(27(30,31)32)25(26(36)35-11-3-2-4-12-35)34-24(19)17-7-8-18(15-33)20(28)14-17/h6-8,10,13-14,19H,2-5,9,11-12H2,1H3.

What are the key properties of 2-fluoro-4-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile?

2-fluoro-4-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile has a molecular weight of 517.50 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile is sourced from PubChem (CID 166907917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).