1-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide

C30H28ClF6N3O3 — CID 22471199

About 1-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide

1-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide (PubChem CID 22471199) has the molecular formula C30H28ClF6N3O3 and a molecular weight of 628.01 g/mol. Its IUPAC name is 1-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide
• PubChem CID: 22471199
• Molecular Formula: C30H28ClF6N3O3
• Molecular Weight: 628.01 g/mol
• Exact Mass: 627.17
• IUPAC Name: 1-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide
• SMILES: COc1ccc2ncc(Cl)c(CCCC3(C(=O)NO)CCN(CC#Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)c2c1
• InChI: InChI=1S/C30H28ClF6N3O3/c1-43-22-6-7-26-24(17-22)23(25(31)18-38-26)5-2-8-28(27(41)39-42)9-12-40(13-10-28)11-3-4-19-14-20(29(32,33)34)16-21(15-19)30(35,36)37/h6-7,14-18,42H,2,5,8-13H2,1H3,(H,39,41)
• InChIKey: TWXSBCXCIVSKTL-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.01
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide?

The IUPAC name of 1-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide (CID 22471199) is 1-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide.

What is the SMILES notation for 1-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide?

The canonical SMILES for 1-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide is COc1ccc2ncc(Cl)c(CCCC3(C(=O)NO)CCN(CC#Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)c2c1.

What is the InChIKey of 1-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide?

The InChIKey is TWXSBCXCIVSKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF6N3O3/c1-43-22-6-7-26-24(17-22)23(25(31)18-38-26)5-2-8-28(27(41)39-42)9-12-40(13-10-28)11-3-4-19-14-20(29(32,33)34)16-21(15-19)30(35,36)37/h6-7,14-18,42H,2,5,8-13H2,1H3,(H,39,41).

What are the key properties of 1-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide?

1-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide has a molecular weight of 628.01 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 22471199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).