2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide

C22H21F3N2O2S — CID 46067033

About 2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide

2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide (PubChem CID 46067033) has the molecular formula C22H21F3N2O2S and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 46067033
• Molecular Formula: C22H21F3N2O2S
• Molecular Weight: 434.48 g/mol
• Exact Mass: 434.13
• IUPAC Name: 2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
• SMILES: CC(C)CCNC(=O)c1csc(-c2ccc(OCc3ccc(F)c(F)c3)cc2F)n1
• InChI: InChI=1S/C22H21F3N2O2S/c1-13(2)7-8-26-21(28)20-12-30-22(27-20)16-5-4-15(10-18(16)24)29-11-14-3-6-17(23)19(25)9-14/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,26,28)
• InChIKey: NNHIYBHKZJFYHD-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.48
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide (CID 46067033) is 2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide is CC(C)CCNC(=O)c1csc(-c2ccc(OCc3ccc(F)c(F)c3)cc2F)n1.

What is the InChIKey of 2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide?

The InChIKey is NNHIYBHKZJFYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2S/c1-13(2)7-8-26-21(28)20-12-30-22(27-20)16-5-4-15(10-18(16)24)29-11-14-3-6-17(23)19(25)9-14/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,26,28).

What are the key properties of 2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide?

2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide has a molecular weight of 434.48 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46067033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).