4-cyclopropyl-N-[4-fluoro-3-[6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide

C30H28F5NO5 — CID 170204136

About 4-cyclopropyl-N-[4-fluoro-3-[6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide

4-cyclopropyl-N-[4-fluoro-3-[6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide (PubChem CID 170204136) has the molecular formula C30H28F5NO5 and a molecular weight of 577.55 g/mol. Its IUPAC name is 4-cyclopropyl-N-[4-fluoro-3-[6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-cyclopropyl-N-[4-fluoro-3-[6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
• PubChem CID: 170204136
• Molecular Formula: C30H28F5NO5
• Molecular Weight: 577.55 g/mol
• Exact Mass: 577.19
• IUPAC Name: 4-cyclopropyl-N-[4-fluoro-3-[6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
• SMILES: Cc1cc(F)ccc1Oc1cc(C2CC2)c(C(F)(F)F)cc1C(=O)Nc1ccc(F)c(OC2CCC(CO)OC2)c1
• InChI: InChI=1S/C30H28F5NO5/c1-16-10-18(31)4-9-26(16)41-27-13-22(17-2-3-17)24(30(33,34)35)12-23(27)29(38)36-19-5-8-25(32)28(11-19)40-21-7-6-20(14-37)39-15-21/h4-5,8-13,17,20-21,37H,2-3,6-7,14-15H2,1H3,(H,36,38)
• InChIKey: ZMGHKMFNFRDYKD-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.55
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[4-fluoro-3-[6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide?

The IUPAC name of 4-cyclopropyl-N-[4-fluoro-3-[6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide (CID 170204136) is 4-cyclopropyl-N-[4-fluoro-3-[6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-cyclopropyl-N-[4-fluoro-3-[6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide?

The canonical SMILES for 4-cyclopropyl-N-[4-fluoro-3-[6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide is Cc1cc(F)ccc1Oc1cc(C2CC2)c(C(F)(F)F)cc1C(=O)Nc1ccc(F)c(OC2CCC(CO)OC2)c1.

What is the InChIKey of 4-cyclopropyl-N-[4-fluoro-3-[6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide?

The InChIKey is ZMGHKMFNFRDYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F5NO5/c1-16-10-18(31)4-9-26(16)41-27-13-22(17-2-3-17)24(30(33,34)35)12-23(27)29(38)36-19-5-8-25(32)28(11-19)40-21-7-6-20(14-37)39-15-21/h4-5,8-13,17,20-21,37H,2-3,6-7,14-15H2,1H3,(H,36,38).

What are the key properties of 4-cyclopropyl-N-[4-fluoro-3-[6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide?

4-cyclopropyl-N-[4-fluoro-3-[6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide has a molecular weight of 577.55 g/mol, XLogP of 7.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-N-[4-fluoro-3-[6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170204136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).