ethane;(5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one;3-[3-[2-[(5S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid;1,1,1-trifluoroethane

C63H58F17N3O6S2 — CID 145232891

About ethane;(5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one;3-[3-[2-[(5S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid;1,1,1-trifluoroethane

ethane;(5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one;3-[3-[2-[(5S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid;1,1,1-trifluoroethane (PubChem CID 145232891) has the molecular formula C63H58F17N3O6S2 and a molecular weight of 1340.27 g/mol. Its IUPAC name is ethane;(5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one;3-[3-[2-[(5S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid;1,1,1-trifluoroethane.

Molecular Properties

• Compound Name: ethane;(5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one;3-[3-[2-[(5S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid;1,1,1-trifluoroethane
• PubChem CID: 145232891
• Molecular Formula: C63H58F17N3O6S2
• Molecular Weight: 1340.27 g/mol
• Exact Mass: 1339.35
• IUPAC Name: ethane;(5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one;3-[3-[2-[(5S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid;1,1,1-trifluoroethane
• SMILES: CC.CC(F)(F)F.COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CCC2C(c3ccnc(C(F)(F)F)c3)SC(=O)N21.COc1ccc(CCC(=O)O)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CCC2C(c3cc(F)cc(C(F)(F)F)c3)SC(=O)N21
• InChI: InChI=1S/C30H24F7NO4S.C29H25F7N2O2S.C2H3F3.C2H6/c1-42-25-8-2-15(3-9-26(39)40)10-22(25)20-5-4-17(29(32,33)34)14-21(20)23-6-7-24-27(43-28(41)38(23)24)16-11-18(30(35,36)37)13-19(31)12-16;1-14(2)18-12-20(24(40-3)13-21(18)30)17-5-4-16(28(31,32)33)11-19(17)22-6-7-23-26(41-27(39)38(22)23)15-8-9-37-25(10-15)29(34,35)36;1-2(3,4)5;1-2/h2,4-5,8,10-14,23-24,27H,3,6-7,9H2,1H3,(H,39,40);4-5,8-14,22-23,26H,6-7H2,1-3H3;1H3;1-2H3/t23-,24?,27?;22-,23?,26?;;/m00../s1
• InChIKey: LKSJKYZCQOFZEK-ZSOGVURJSA-N
• XLogP: 20.44
• TPSA: 109.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1340.27
LogP ≤ 5	20.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;(5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one;3-[3-[2-[(5S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid;1,1,1-trifluoroethane?

The IUPAC name of ethane;(5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one;3-[3-[2-[(5S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid;1,1,1-trifluoroethane (CID 145232891) is ethane;(5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one;3-[3-[2-[(5S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid;1,1,1-trifluoroethane.

What is the SMILES notation for ethane;(5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one;3-[3-[2-[(5S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid;1,1,1-trifluoroethane?

The canonical SMILES for ethane;(5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one;3-[3-[2-[(5S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid;1,1,1-trifluoroethane is CC.CC(F)(F)F.COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CCC2C(c3ccnc(C(F)(F)F)c3)SC(=O)N21.COc1ccc(CCC(=O)O)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CCC2C(c3cc(F)cc(C(F)(F)F)c3)SC(=O)N21.

What is the InChIKey of ethane;(5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one;3-[3-[2-[(5S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid;1,1,1-trifluoroethane?

The InChIKey is LKSJKYZCQOFZEK-ZSOGVURJSA-N. The full InChI is InChI=1S/C30H24F7NO4S.C29H25F7N2O2S.C2H3F3.C2H6/c1-42-25-8-2-15(3-9-26(39)40)10-22(25)20-5-4-17(29(32,33)34)14-21(20)23-6-7-24-27(43-28(41)38(23)24)16-11-18(30(35,36)37)13-19(31)12-16;1-14(2)18-12-20(24(40-3)13-21(18)30)17-5-4-16(28(31,32)33)11-19(17)22-6-7-23-26(41-27(39)38(22)23)15-8-9-37-25(10-15)29(34,35)36;1-2(3,4)5;1-2/h2,4-5,8,10-14,23-24,27H,3,6-7,9H2,1H3,(H,39,40);4-5,8-14,22-23,26H,6-7H2,1-3H3;1H3;1-2H3/t23-,24?,27?;22-,23?,26?;;/m00../s1.

What are the key properties of ethane;(5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one;3-[3-[2-[(5S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid;1,1,1-trifluoroethane?

ethane;(5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one;3-[3-[2-[(5S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid;1,1,1-trifluoroethane has a molecular weight of 1340.27 g/mol, XLogP of 20.44, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one;3-[3-[2-[(5S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid;1,1,1-trifluoroethane is sourced from PubChem (CID 145232891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).