2-chloro-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide

C22H15Cl2F3N4O3 — CID 176884634

About 2-chloro-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide

2-chloro-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide (PubChem CID 176884634) has the molecular formula C22H15Cl2F3N4O3 and a molecular weight of 511.29 g/mol. Its IUPAC name is 2-chloro-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide
• PubChem CID: 176884634
• Molecular Formula: C22H15Cl2F3N4O3
• Molecular Weight: 511.29 g/mol
• Exact Mass: 510.05
• IUPAC Name: 2-chloro-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide
• SMILES: O=C(Nc1ccc2c(c1)CCCN2c1ncc(C(F)(F)F)cc1Cl)c1cc([N+](=O)[O-])ccc1Cl
• InChI: InChI=1S/C22H15Cl2F3N4O3/c23-17-5-4-15(31(33)34)10-16(17)21(32)29-14-3-6-19-12(8-14)2-1-7-30(19)20-18(24)9-13(11-28-20)22(25,26)27/h3-6,8-11H,1-2,7H2,(H,29,32)
• InChIKey: GKXQYEQVEZUCST-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 88.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.29
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide?

The IUPAC name of 2-chloro-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide (CID 176884634) is 2-chloro-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide.

What is the SMILES notation for 2-chloro-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide?

The canonical SMILES for 2-chloro-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide is O=C(Nc1ccc2c(c1)CCCN2c1ncc(C(F)(F)F)cc1Cl)c1cc([N+](=O)[O-])ccc1Cl.

What is the InChIKey of 2-chloro-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide?

The InChIKey is GKXQYEQVEZUCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F3N4O3/c23-17-5-4-15(31(33)34)10-16(17)21(32)29-14-3-6-19-12(8-14)2-1-7-30(19)20-18(24)9-13(11-28-20)22(25,26)27/h3-6,8-11H,1-2,7H2,(H,29,32).

What are the key properties of 2-chloro-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide?

2-chloro-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide has a molecular weight of 511.29 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide is sourced from PubChem (CID 176884634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).