2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-[(3E,5Z)-2-methylhepta-3,5-dien-3-yl]-3-pyridinyl]-N,2-dimethylpropanamide

C26H27ClF6N2O — CID 143282269

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-[(3E,5Z)-2-methylhepta-3,5-dien-3-yl]-3-pyridinyl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-[(3E,5Z)-2-methylhepta-3,5-dien-3-yl]-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 143282269) has the molecular formula C26H27ClF6N2O and a molecular weight of 532.96 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-[(3E,5Z)-2-methylhepta-3,5-dien-3-yl]-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-[(3E,5Z)-2-methylhepta-3,5-dien-3-yl]-3-pyridinyl]-N,2-dimethylpropanamide
• PubChem CID: 143282269
• Molecular Formula: C26H27ClF6N2O
• Molecular Weight: 532.96 g/mol
• Exact Mass: 532.17
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-[(3E,5Z)-2-methylhepta-3,5-dien-3-yl]-3-pyridinyl]-N,2-dimethylpropanamide
• SMILES: C/C=C\C=C(\c1cc(Cl)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C
• InChI: InChI=1S/C26H27ClF6N2O/c1-7-8-9-19(15(2)3)20-13-22(27)34-14-21(20)35(6)23(36)24(4,5)16-10-17(25(28,29)30)12-18(11-16)26(31,32)33/h7-15H,1-6H3/b8-7-,19-9+
• InChIKey: CNDCQFMNOSYNQW-ZPQONNSUSA-N
• XLogP: 8.33
• TPSA: 33.20 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.96
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-[(3E,5Z)-2-methylhepta-3,5-dien-3-yl]-3-pyridinyl]-N,2-dimethylpropanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-[(3E,5Z)-2-methylhepta-3,5-dien-3-yl]-3-pyridinyl]-N,2-dimethylpropanamide (CID 143282269) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-[(3E,5Z)-2-methylhepta-3,5-dien-3-yl]-3-pyridinyl]-N,2-dimethylpropanamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-[(3E,5Z)-2-methylhepta-3,5-dien-3-yl]-3-pyridinyl]-N,2-dimethylpropanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-[(3E,5Z)-2-methylhepta-3,5-dien-3-yl]-3-pyridinyl]-N,2-dimethylpropanamide is C/C=C\C=C(\c1cc(Cl)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-[(3E,5Z)-2-methylhepta-3,5-dien-3-yl]-3-pyridinyl]-N,2-dimethylpropanamide?

The InChIKey is CNDCQFMNOSYNQW-ZPQONNSUSA-N. The full InChI is InChI=1S/C26H27ClF6N2O/c1-7-8-9-19(15(2)3)20-13-22(27)34-14-21(20)35(6)23(36)24(4,5)16-10-17(25(28,29)30)12-18(11-16)26(31,32)33/h7-15H,1-6H3/b8-7-,19-9+.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-[(3E,5Z)-2-methylhepta-3,5-dien-3-yl]-3-pyridinyl]-N,2-dimethylpropanamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-[(3E,5Z)-2-methylhepta-3,5-dien-3-yl]-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 532.96 g/mol, XLogP of 8.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-[(3E,5Z)-2-methylhepta-3,5-dien-3-yl]-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 143282269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).