N-[[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopentanecarboxamide

C28H25F5N2O4S — CID 163587496

About N-[[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopentanecarboxamide

N-[[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopentanecarboxamide (PubChem CID 163587496) has the molecular formula C28H25F5N2O4S and a molecular weight of 580.58 g/mol. Its IUPAC name is N-[[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopentanecarboxamide.

Molecular Properties

• Compound Name: N-[[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopentanecarboxamide
• PubChem CID: 163587496
• Molecular Formula: C28H25F5N2O4S
• Molecular Weight: 580.58 g/mol
• Exact Mass: 580.15
• IUPAC Name: N-[[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopentanecarboxamide
• SMILES: O=C(NCC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)ccc3F)ccc2O1)C1CCCC1
• InChI: InChI=1S/C28H25F5N2O4S/c29-20-9-10-24(30)23(14-20)18-8-11-26-25(12-18)35(16-21(39-26)15-34-27(36)17-4-1-2-5-17)40(37,38)22-7-3-6-19(13-22)28(31,32)33/h3,6-14,17,21H,1-2,4-5,15-16H2,(H,34,36)
• InChIKey: GMSCVQSAXWXBGO-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.58
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopentanecarboxamide?

The IUPAC name of N-[[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopentanecarboxamide (CID 163587496) is N-[[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopentanecarboxamide.

What is the SMILES notation for N-[[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopentanecarboxamide?

The canonical SMILES for N-[[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopentanecarboxamide is O=C(NCC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)ccc3F)ccc2O1)C1CCCC1.

What is the InChIKey of N-[[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopentanecarboxamide?

The InChIKey is GMSCVQSAXWXBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F5N2O4S/c29-20-9-10-24(30)23(14-20)18-8-11-26-25(12-18)35(16-21(39-26)15-34-27(36)17-4-1-2-5-17)40(37,38)22-7-3-6-19(13-22)28(31,32)33/h3,6-14,17,21H,1-2,4-5,15-16H2,(H,34,36).

What are the key properties of N-[[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopentanecarboxamide?

N-[[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopentanecarboxamide has a molecular weight of 580.58 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopentanecarboxamide is sourced from PubChem (CID 163587496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).