2-chloro-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-sulfanylamino]cyclohexyl]-4-methylpyridine-3-carboxamide

C23H21Cl2F3N4OS — CID 163267027

About 2-chloro-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-sulfanylamino]cyclohexyl]-4-methylpyridine-3-carboxamide

2-chloro-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-sulfanylamino]cyclohexyl]-4-methylpyridine-3-carboxamide (PubChem CID 163267027) has the molecular formula C23H21Cl2F3N4OS and a molecular weight of 529.42 g/mol. Its IUPAC name is 2-chloro-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-sulfanylamino]cyclohexyl]-4-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-sulfanylamino]cyclohexyl]-4-methylpyridine-3-carboxamide
• PubChem CID: 163267027
• Molecular Formula: C23H21Cl2F3N4OS
• Molecular Weight: 529.42 g/mol
• Exact Mass: 528.08
• IUPAC Name: 2-chloro-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-sulfanylamino]cyclohexyl]-4-methylpyridine-3-carboxamide
• SMILES: Cc1ccnc(Cl)c1C(=O)NC1CCC(N(S)c2cc(C(F)(F)F)nc3ccc(Cl)cc23)CC1
• InChI: InChI=1S/C23H21Cl2F3N4OS/c1-12-8-9-29-21(25)20(12)22(33)30-14-3-5-15(6-4-14)32(34)18-11-19(23(26,27)28)31-17-7-2-13(24)10-16(17)18/h2,7-11,14-15,34H,3-6H2,1H3,(H,30,33)
• InChIKey: QJQZEBBJPGXSNC-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.42
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-sulfanylamino]cyclohexyl]-4-methylpyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-sulfanylamino]cyclohexyl]-4-methylpyridine-3-carboxamide (CID 163267027) is 2-chloro-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-sulfanylamino]cyclohexyl]-4-methylpyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-sulfanylamino]cyclohexyl]-4-methylpyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-sulfanylamino]cyclohexyl]-4-methylpyridine-3-carboxamide is Cc1ccnc(Cl)c1C(=O)NC1CCC(N(S)c2cc(C(F)(F)F)nc3ccc(Cl)cc23)CC1.

What is the InChIKey of 2-chloro-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-sulfanylamino]cyclohexyl]-4-methylpyridine-3-carboxamide?

The InChIKey is QJQZEBBJPGXSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F3N4OS/c1-12-8-9-29-21(25)20(12)22(33)30-14-3-5-15(6-4-14)32(34)18-11-19(23(26,27)28)31-17-7-2-13(24)10-16(17)18/h2,7-11,14-15,34H,3-6H2,1H3,(H,30,33).

What are the key properties of 2-chloro-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-sulfanylamino]cyclohexyl]-4-methylpyridine-3-carboxamide?

2-chloro-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-sulfanylamino]cyclohexyl]-4-methylpyridine-3-carboxamide has a molecular weight of 529.42 g/mol, XLogP of 6.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-sulfanylamino]cyclohexyl]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 163267027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).