3,5-difluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide

C30H27F5N4O4 — CID 171469223

About 3,5-difluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide

3,5-difluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide (PubChem CID 171469223) has the molecular formula C30H27F5N4O4 and a molecular weight of 602.56 g/mol. Its IUPAC name is 3,5-difluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide.

Molecular Properties

• Compound Name: 3,5-difluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide
• PubChem CID: 171469223
• Molecular Formula: C30H27F5N4O4
• Molecular Weight: 602.56 g/mol
• Exact Mass: 602.20
• IUPAC Name: 3,5-difluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide
• SMILES: COc1ccc(COc2c(F)cc(C(=O)NCC3CCC(c4nc(-c5ccc(C(F)(F)F)cn5)no4)CC3)cc2F)cc1
• InChI: InChI=1S/C30H27F5N4O4/c1-41-22-9-4-18(5-10-22)16-42-26-23(31)12-20(13-24(26)32)28(40)37-14-17-2-6-19(7-3-17)29-38-27(39-43-29)25-11-8-21(15-36-25)30(33,34)35/h4-5,8-13,15,17,19H,2-3,6-7,14,16H2,1H3,(H,37,40)
• InChIKey: JTOPWWHUGGSSQO-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 99.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.56
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide?

The IUPAC name of 3,5-difluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide (CID 171469223) is 3,5-difluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide.

What is the SMILES notation for 3,5-difluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide?

The canonical SMILES for 3,5-difluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide is COc1ccc(COc2c(F)cc(C(=O)NCC3CCC(c4nc(-c5ccc(C(F)(F)F)cn5)no4)CC3)cc2F)cc1.

What is the InChIKey of 3,5-difluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide?

The InChIKey is JTOPWWHUGGSSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F5N4O4/c1-41-22-9-4-18(5-10-22)16-42-26-23(31)12-20(13-24(26)32)28(40)37-14-17-2-6-19(7-3-17)29-38-27(39-43-29)25-11-8-21(15-36-25)30(33,34)35/h4-5,8-13,15,17,19H,2-3,6-7,14,16H2,1H3,(H,37,40).

What are the key properties of 3,5-difluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide?

3,5-difluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide has a molecular weight of 602.56 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide is sourced from PubChem (CID 171469223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).