4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-N,N-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide

C27H28ClF3N4O4 — CID 20817767

About 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-N,N-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide

4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-N,N-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide (PubChem CID 20817767) has the molecular formula C27H28ClF3N4O4 and a molecular weight of 564.99 g/mol. Its IUPAC name is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-N,N-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-N,N-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide
• PubChem CID: 20817767
• Molecular Formula: C27H28ClF3N4O4
• Molecular Weight: 564.99 g/mol
• Exact Mass: 564.18
• IUPAC Name: 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-N,N-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide
• SMILES: CN(C)C(=O)c1c(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n(CC(F)(F)F)c1=O
• InChI: InChI=1S/C27H28ClF3N4O4/c1-33(2)25(36)23-24(19-12-17(28)4-5-20(19)35(26(23)37)14-27(29,30)31)32-18-7-9-34(10-8-18)13-16-3-6-21-22(11-16)39-15-38-21/h3-6,11-12,18,32H,7-10,13-15H2,1-2H3
• InChIKey: UAOZQEZWPAECKO-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.99
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-N,N-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide?

The IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-N,N-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide (CID 20817767) is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-N,N-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide.

What is the SMILES notation for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-N,N-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide?

The canonical SMILES for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-N,N-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide is CN(C)C(=O)c1c(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n(CC(F)(F)F)c1=O.

What is the InChIKey of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-N,N-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide?

The InChIKey is UAOZQEZWPAECKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N4O4/c1-33(2)25(36)23-24(19-12-17(28)4-5-20(19)35(26(23)37)14-27(29,30)31)32-18-7-9-34(10-8-18)13-16-3-6-21-22(11-16)39-15-38-21/h3-6,11-12,18,32H,7-10,13-15H2,1-2H3.

What are the key properties of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-N,N-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide?

4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-N,N-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide has a molecular weight of 564.99 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-N,N-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide is sourced from PubChem (CID 20817767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).