5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride

C19H23Cl2F3N4OS — CID 118304597

About 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride

5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride (PubChem CID 118304597) has the molecular formula C19H23Cl2F3N4OS and a molecular weight of 483.39 g/mol. Its IUPAC name is 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride.

Molecular Properties

• Compound Name: 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride
• PubChem CID: 118304597
• Molecular Formula: C19H23Cl2F3N4OS
• Molecular Weight: 483.39 g/mol
• Exact Mass: 482.09
• IUPAC Name: 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride
• SMILES: Cc1nnc(NC(=O)c2cc(C3CC3NC3CCC(F)(F)CC3)ccc2F)s1.Cl.Cl
• InChI: InChI=1S/C19H21F3N4OS.2ClH/c1-10-25-26-18(28-10)24-17(27)14-8-11(2-3-15(14)20)13-9-16(13)23-12-4-6-19(21,22)7-5-12;;/h2-3,8,12-13,16,23H,4-7,9H2,1H3,(H,24,26,27);2*1H
• InChIKey: BQDBPFRPMVCDPA-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.39
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride?

The IUPAC name of 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride (CID 118304597) is 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride.

What is the SMILES notation for 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride?

The canonical SMILES for 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride is Cc1nnc(NC(=O)c2cc(C3CC3NC3CCC(F)(F)CC3)ccc2F)s1.Cl.Cl.

What is the InChIKey of 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride?

The InChIKey is BQDBPFRPMVCDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4OS.2ClH/c1-10-25-26-18(28-10)24-17(27)14-8-11(2-3-15(14)20)13-9-16(13)23-12-4-6-19(21,22)7-5-12;;/h2-3,8,12-13,16,23H,4-7,9H2,1H3,(H,24,26,27);2*1H.

What are the key properties of 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride?

5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride has a molecular weight of 483.39 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride is sourced from PubChem (CID 118304597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).