(3R)-N-[6-(2-chloro-5-fluorophenyl)-2,2-difluoro-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide

C25H13ClF7N3O5 — CID 175994808

About (3R)-N-[6-(2-chloro-5-fluorophenyl)-2,2-difluoro-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide

(3R)-N-[6-(2-chloro-5-fluorophenyl)-2,2-difluoro-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide (PubChem CID 175994808) has the molecular formula C25H13ClF7N3O5 and a molecular weight of 603.83 g/mol. Its IUPAC name is (3R)-N-[6-(2-chloro-5-fluorophenyl)-2,2-difluoro-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[6-(2-chloro-5-fluorophenyl)-2,2-difluoro-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
• PubChem CID: 175994808
• Molecular Formula: C25H13ClF7N3O5
• Molecular Weight: 603.83 g/mol
• Exact Mass: 603.04
• IUPAC Name: (3R)-N-[6-(2-chloro-5-fluorophenyl)-2,2-difluoro-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
• SMILES: O=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)N3C[C@@](O)(C(F)(F)F)c4cc(F)ccc43)cc3c(c21)OC(F)(F)O3
• InChI: InChI=1S/C25H13ClF7N3O5/c26-13-3-1-9(27)5-11(13)19-17-14(7-16-20(18(17)21(37)35-19)41-25(32,33)40-16)34-22(38)36-8-23(39,24(29,30)31)12-6-10(28)2-4-15(12)36/h1-7,19,39H,8H2,(H,34,38)(H,35,37)/t19?,23-/m0/s1
• InChIKey: QRTPCZAUEHLWHB-BVHINDKJSA-N
• XLogP: 5.57
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.83
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[6-(2-chloro-5-fluorophenyl)-2,2-difluoro-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

The IUPAC name of (3R)-N-[6-(2-chloro-5-fluorophenyl)-2,2-difluoro-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide (CID 175994808) is (3R)-N-[6-(2-chloro-5-fluorophenyl)-2,2-difluoro-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide.

What is the SMILES notation for (3R)-N-[6-(2-chloro-5-fluorophenyl)-2,2-difluoro-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

The canonical SMILES for (3R)-N-[6-(2-chloro-5-fluorophenyl)-2,2-difluoro-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide is O=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)N3C[C@@](O)(C(F)(F)F)c4cc(F)ccc43)cc3c(c21)OC(F)(F)O3.

What is the InChIKey of (3R)-N-[6-(2-chloro-5-fluorophenyl)-2,2-difluoro-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

The InChIKey is QRTPCZAUEHLWHB-BVHINDKJSA-N. The full InChI is InChI=1S/C25H13ClF7N3O5/c26-13-3-1-9(27)5-11(13)19-17-14(7-16-20(18(17)21(37)35-19)41-25(32,33)40-16)34-22(38)36-8-23(39,24(29,30)31)12-6-10(28)2-4-15(12)36/h1-7,19,39H,8H2,(H,34,38)(H,35,37)/t19?,23-/m0/s1.

What are the key properties of (3R)-N-[6-(2-chloro-5-fluorophenyl)-2,2-difluoro-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

(3R)-N-[6-(2-chloro-5-fluorophenyl)-2,2-difluoro-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide has a molecular weight of 603.83 g/mol, XLogP of 5.57, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[6-(2-chloro-5-fluorophenyl)-2,2-difluoro-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide is sourced from PubChem (CID 175994808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).