bis((1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one);4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid

C104H83F18N7O10S3 — CID 157160652

About bis((1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one);4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid

bis((1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one);4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid (PubChem CID 157160652) has the molecular formula C104H83F18N7O10S3 and a molecular weight of 2029.01 g/mol. Its IUPAC name is bis((1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one);4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid.

Molecular Properties

• Compound Name: bis((1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one);4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid
• PubChem CID: 157160652
• Molecular Formula: C104H83F18N7O10S3
• Molecular Weight: 2029.01 g/mol
• Exact Mass: 2027.51
• IUPAC Name: bis((1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one);4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid
• SMILES: COc1ccc(-c2ccc(C(C)=O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3ccnc(C(F)(F)F)c3)SC(=O)N12.COc1ccc(-c2ccc(C(C)=O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3ccnc(C(F)(F)F)c3)SC(=O)N12.COc1ncc(-c2c(C)cc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3ccnc(C(F)(F)F)c3)SC(=O)N12
• InChI: InChI=1S/2C35H28F6N2O3S.C34H27F6N3O4S/c2*1-18-14-20(19(2)44)4-7-24(18)21-5-11-30(46-3)27(15-21)25-8-6-23(34(36,37)38)17-26(25)28-9-10-29-32(47-33(45)43(28)29)22-12-13-42-31(16-22)35(39,40)41;1-16-10-19(31(44)45)11-17(2)28(16)20-12-24(30(47-3)42-15-20)22-5-4-21(33(35,36)37)14-23(22)25-6-7-26-29(48-32(46)43(25)26)18-8-9-41-27(13-18)34(38,39)40/h2*4-8,11-17,28-29,32H,9-10H2,1-3H3;4-5,8-15,25-26,29H,6-7H2,1-3H3,(H,44,45)/t2*28-,29-,32+;25-,26-,29+/m000/s1
• InChIKey: AMIHMFBJSBUAJP-VXZAYLAHSA-N
• XLogP: 29.46
• TPSA: 211.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2029.01
LogP ≤ 5	29.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one);4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid?

The IUPAC name of bis((1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one);4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid (CID 157160652) is bis((1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one);4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid.

What is the SMILES notation for bis((1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one);4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid?

The canonical SMILES for bis((1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one);4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid is COc1ccc(-c2ccc(C(C)=O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3ccnc(C(F)(F)F)c3)SC(=O)N12.COc1ccc(-c2ccc(C(C)=O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3ccnc(C(F)(F)F)c3)SC(=O)N12.COc1ncc(-c2c(C)cc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3ccnc(C(F)(F)F)c3)SC(=O)N12.

What is the InChIKey of bis((1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one);4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid?

The InChIKey is AMIHMFBJSBUAJP-VXZAYLAHSA-N. The full InChI is InChI=1S/2C35H28F6N2O3S.C34H27F6N3O4S/c2*1-18-14-20(19(2)44)4-7-24(18)21-5-11-30(46-3)27(15-21)25-8-6-23(34(36,37)38)17-26(25)28-9-10-29-32(47-33(45)43(28)29)22-12-13-42-31(16-22)35(39,40)41;1-16-10-19(31(44)45)11-17(2)28(16)20-12-24(30(47-3)42-15-20)22-5-4-21(33(35,36)37)14-23(22)25-6-7-26-29(48-32(46)43(25)26)18-8-9-41-27(13-18)34(38,39)40/h2*4-8,11-17,28-29,32H,9-10H2,1-3H3;4-5,8-15,25-26,29H,6-7H2,1-3H3,(H,44,45)/t2*28-,29-,32+;25-,26-,29+/m000/s1.

What are the key properties of bis((1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one);4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid?

bis((1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one);4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid has a molecular weight of 2029.01 g/mol, XLogP of 29.46, 18 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis((1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one);4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 157160652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).