3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid

C₂₅H₂₇F₃N₄O₃ — CID 156782468

About 3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid

3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid (PubChem CID 156782468) has the molecular formula C₂₅H₂₇F₃N₄O₃ and a molecular weight of 488.51 g/mol. Its IUPAC name is 3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid
• PubChem CID: 156782468
• Molecular Formula: C₂₅H₂₇F₃N₄O₃
• Molecular Weight: 488.51 g/mol
• Exact Mass: 488.20
• IUPAC Name: 3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid
• SMILES: CC1CC(C)CN(c2ccc(C(CC(=O)O)C(F)(F)F)cc2NC(=O)Nc2ccc(C#N)cc2)C1
• InChI: InChI=1S/C25H27F3N4O3/c1-15-9-16(2)14-32(13-15)22-8-5-18(20(11-23(33)34)25(26,27)28)10-21(22)31-24(35)30-19-6-3-17(12-29)4-7-19/h3-8,10,15-16,20H,9,11,13-14H2,1-2H3,(H,33,34)(H2,30,31,35)
• InChIKey: RAPAUYVEJJSOQF-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 105.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.51
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid?

The IUPAC name of 3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid (CID 156782468) is 3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid.

What is the SMILES notation for 3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid?

The canonical SMILES for 3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid is CC1CC(C)CN(c2ccc(C(CC(=O)O)C(F)(F)F)cc2NC(=O)Nc2ccc(C#N)cc2)C1.

What is the InChIKey of 3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid?

The InChIKey is RAPAUYVEJJSOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c1-15-9-16(2)14-32(13-15)22-8-5-18(20(11-23(33)34)25(26,27)28)10-21(22)31-24(35)30-19-6-3-17(12-29)4-7-19/h3-8,10,15-16,20H,9,11,13-14H2,1-2H3,(H,33,34)(H2,30,31,35).

What are the key properties of 3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid?

3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid has a molecular weight of 488.51 g/mol, XLogP of 5.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 156782468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156782468 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.