2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid;(3R)-3-[5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide

C52H45F4N7O6S4 — CID 162188567

About 2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid;(3R)-3-[5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide

2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid;(3R)-3-[5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 162188567) has the molecular formula C52H45F4N7O6S4 and a molecular weight of 1068.23 g/mol. Its IUPAC name is 2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid;(3R)-3-[5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid;(3R)-3-[5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide
• PubChem CID: 162188567
• Molecular Formula: C52H45F4N7O6S4
• Molecular Weight: 1068.23 g/mol
• Exact Mass: 1067.23
• IUPAC Name: 2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid;(3R)-3-[5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide
• SMILES: CC(C)(C(=O)Nc1nncs1)[C@@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)N3CCOCC3)c(F)c2)s1.CC(C)(C(=O)Nc1nncs1)[C@@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)O)c(F)c2)s1
• InChI: InChI=1S/C28H26F2N4O3S2.C24H19F2N3O3S2/c1-28(2,26(36)32-27-33-31-16-38-27)24(18-4-3-5-19(29)14-18)23-9-8-22(39-23)17-6-7-20(21(30)15-17)25(35)34-10-12-37-13-11-34;1-24(2,22(32)28-23-29-27-12-33-23)20(14-4-3-5-15(25)10-14)19-9-8-18(34-19)13-6-7-16(21(30)31)17(26)11-13/h3-9,14-16,24H,10-13H2,1-2H3,(H,32,33,36);3-12,20H,1-2H3,(H,30,31)(H,28,29,32)/t24-;20-/m00/s1
• InChIKey: ZPZINPMZABNMPD-ZAJBSXPZSA-N
• XLogP: 11.85
• TPSA: 176.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.23
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid;(3R)-3-[5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide?

The IUPAC name of 2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid;(3R)-3-[5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 162188567) is 2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid;(3R)-3-[5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide.

What is the SMILES notation for 2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid;(3R)-3-[5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide?

The canonical SMILES for 2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid;(3R)-3-[5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide is CC(C)(C(=O)Nc1nncs1)[C@@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)N3CCOCC3)c(F)c2)s1.CC(C)(C(=O)Nc1nncs1)[C@@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)O)c(F)c2)s1.

What is the InChIKey of 2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid;(3R)-3-[5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide?

The InChIKey is ZPZINPMZABNMPD-ZAJBSXPZSA-N. The full InChI is InChI=1S/C28H26F2N4O3S2.C24H19F2N3O3S2/c1-28(2,26(36)32-27-33-31-16-38-27)24(18-4-3-5-19(29)14-18)23-9-8-22(39-23)17-6-7-20(21(30)15-17)25(35)34-10-12-37-13-11-34;1-24(2,22(32)28-23-29-27-12-33-23)20(14-4-3-5-15(25)10-14)19-9-8-18(34-19)13-6-7-16(21(30)31)17(26)11-13/h3-9,14-16,24H,10-13H2,1-2H3,(H,32,33,36);3-12,20H,1-2H3,(H,30,31)(H,28,29,32)/t24-;20-/m00/s1.

What are the key properties of 2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid;(3R)-3-[5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide?

2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid;(3R)-3-[5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 1068.23 g/mol, XLogP of 11.85, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid;(3R)-3-[5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 162188567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).