N-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-(1,1,2-trifluoroethyl)-5-(trifluoromethyl)phenyl]-2,6-dichloropyridine-4-carboxamide

C27H21Cl2F6N3O2 — CID 142086372

About N-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-(1,1,2-trifluoroethyl)-5-(trifluoromethyl)phenyl]-2,6-dichloropyridine-4-carboxamide

N-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-(1,1,2-trifluoroethyl)-5-(trifluoromethyl)phenyl]-2,6-dichloropyridine-4-carboxamide (PubChem CID 142086372) has the molecular formula C27H21Cl2F6N3O2 and a molecular weight of 604.38 g/mol. Its IUPAC name is N-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-(1,1,2-trifluoroethyl)-5-(trifluoromethyl)phenyl]-2,6-dichloropyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-(1,1,2-trifluoroethyl)-5-(trifluoromethyl)phenyl]-2,6-dichloropyridine-4-carboxamide
• PubChem CID: 142086372
• Molecular Formula: C27H21Cl2F6N3O2
• Molecular Weight: 604.38 g/mol
• Exact Mass: 603.09
• IUPAC Name: N-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-(1,1,2-trifluoroethyl)-5-(trifluoromethyl)phenyl]-2,6-dichloropyridine-4-carboxamide
• SMILES: CCC(C)c1c[nH]c2ccc(Oc3c(C(F)(F)F)cc(NC(=O)c4cc(Cl)nc(Cl)c4)cc3C(F)(F)CF)cc12
• InChI: InChI=1S/C27H21Cl2F6N3O2/c1-3-13(2)18-11-36-21-5-4-16(10-17(18)21)40-24-19(26(31,32)12-30)8-15(9-20(24)27(33,34)35)37-25(39)14-6-22(28)38-23(29)7-14/h4-11,13,36H,3,12H2,1-2H3,(H,37,39)
• InChIKey: QEZVSMBTAPWPIX-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 67.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.38
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-(1,1,2-trifluoroethyl)-5-(trifluoromethyl)phenyl]-2,6-dichloropyridine-4-carboxamide?

The IUPAC name of N-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-(1,1,2-trifluoroethyl)-5-(trifluoromethyl)phenyl]-2,6-dichloropyridine-4-carboxamide (CID 142086372) is N-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-(1,1,2-trifluoroethyl)-5-(trifluoromethyl)phenyl]-2,6-dichloropyridine-4-carboxamide.

What is the SMILES notation for N-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-(1,1,2-trifluoroethyl)-5-(trifluoromethyl)phenyl]-2,6-dichloropyridine-4-carboxamide?

The canonical SMILES for N-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-(1,1,2-trifluoroethyl)-5-(trifluoromethyl)phenyl]-2,6-dichloropyridine-4-carboxamide is CCC(C)c1c[nH]c2ccc(Oc3c(C(F)(F)F)cc(NC(=O)c4cc(Cl)nc(Cl)c4)cc3C(F)(F)CF)cc12.

What is the InChIKey of N-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-(1,1,2-trifluoroethyl)-5-(trifluoromethyl)phenyl]-2,6-dichloropyridine-4-carboxamide?

The InChIKey is QEZVSMBTAPWPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2F6N3O2/c1-3-13(2)18-11-36-21-5-4-16(10-17(18)21)40-24-19(26(31,32)12-30)8-15(9-20(24)27(33,34)35)37-25(39)14-6-22(28)38-23(29)7-14/h4-11,13,36H,3,12H2,1-2H3,(H,37,39).

What are the key properties of N-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-(1,1,2-trifluoroethyl)-5-(trifluoromethyl)phenyl]-2,6-dichloropyridine-4-carboxamide?

N-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-(1,1,2-trifluoroethyl)-5-(trifluoromethyl)phenyl]-2,6-dichloropyridine-4-carboxamide has a molecular weight of 604.38 g/mol, XLogP of 9.51, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-(1,1,2-trifluoroethyl)-5-(trifluoromethyl)phenyl]-2,6-dichloropyridine-4-carboxamide is sourced from PubChem (CID 142086372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).