(2,3,4,5,6-pentafluorophenyl) 1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-6-fluoro-2-methylindole-3-carboxylate

C28H26F8N2O3 — CID 142589881

About (2,3,4,5,6-pentafluorophenyl) 1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-6-fluoro-2-methylindole-3-carboxylate

(2,3,4,5,6-pentafluorophenyl) 1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-6-fluoro-2-methylindole-3-carboxylate (PubChem CID 142589881) has the molecular formula C28H26F8N2O3 and a molecular weight of 590.51 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-6-fluoro-2-methylindole-3-carboxylate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-6-fluoro-2-methylindole-3-carboxylate
• PubChem CID: 142589881
• Molecular Formula: C28H26F8N2O3
• Molecular Weight: 590.51 g/mol
• Exact Mass: 590.18
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-6-fluoro-2-methylindole-3-carboxylate
• SMILES: Cc1c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c2ccc(F)cc2n1[C@H](C)C1CCC(N2CC(OC(F)F)C2)CC1
• InChI: InChI=1S/C28H26F8N2O3/c1-12(14-3-6-16(7-4-14)37-10-17(11-37)40-28(35)36)38-13(2)20(18-8-5-15(29)9-19(18)38)27(39)41-26-24(33)22(31)21(30)23(32)25(26)34/h5,8-9,12,14,16-17,28H,3-4,6-7,10-11H2,1-2H3/t12-,14?,16?/m1/s1
• InChIKey: UJWKGDIEFKBISB-XEBKBJJBSA-N
• XLogP: 7.05
• TPSA: 43.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.51
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-6-fluoro-2-methylindole-3-carboxylate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-6-fluoro-2-methylindole-3-carboxylate (CID 142589881) is (2,3,4,5,6-pentafluorophenyl) 1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-6-fluoro-2-methylindole-3-carboxylate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-6-fluoro-2-methylindole-3-carboxylate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-6-fluoro-2-methylindole-3-carboxylate is Cc1c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c2ccc(F)cc2n1[C@H](C)C1CCC(N2CC(OC(F)F)C2)CC1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-6-fluoro-2-methylindole-3-carboxylate?

The InChIKey is UJWKGDIEFKBISB-XEBKBJJBSA-N. The full InChI is InChI=1S/C28H26F8N2O3/c1-12(14-3-6-16(7-4-14)37-10-17(11-37)40-28(35)36)38-13(2)20(18-8-5-15(29)9-19(18)38)27(39)41-26-24(33)22(31)21(30)23(32)25(26)34/h5,8-9,12,14,16-17,28H,3-4,6-7,10-11H2,1-2H3/t12-,14?,16?/m1/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-6-fluoro-2-methylindole-3-carboxylate?

(2,3,4,5,6-pentafluorophenyl) 1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-6-fluoro-2-methylindole-3-carboxylate has a molecular weight of 590.51 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-6-fluoro-2-methylindole-3-carboxylate is sourced from PubChem (CID 142589881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).