4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid

C51H52F2N8O7S2 — CID 159163853

About 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid

4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid (PubChem CID 159163853) has the molecular formula C51H52F2N8O7S2 and a molecular weight of 991.16 g/mol. Its IUPAC name is 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid
• PubChem CID: 159163853
• Molecular Formula: C51H52F2N8O7S2
• Molecular Weight: 991.16 g/mol
• Exact Mass: 990.34
• IUPAC Name: 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid
• SMILES: Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)CN(C)C)cc1C(=O)Nc1nccs1.Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)O)cc1C(=O)Nc1nccs1
• InChI: InChI=1S/C29H34FN5O3S.C22H18FN3O4S/c1-17-22(13-19(14-24(17)30)26(37)33-20-7-8-20)21-9-6-18(25(36)32-15-29(2,3)16-35(4)5)12-23(21)27(38)34-28-31-10-11-39-28;1-11-16(9-13(10-18(11)23)19(27)25-14-3-4-14)15-5-2-12(21(29)30)8-17(15)20(28)26-22-24-6-7-31-22/h6,9-14,20H,7-8,15-16H2,1-5H3,(H,32,36)(H,33,37)(H,31,34,38);2,5-10,14H,3-4H2,1H3,(H,25,27)(H,29,30)(H,24,26,28)
• InChIKey: KKVCRBNKYKHPMX-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 211.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	991.16
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid?

The IUPAC name of 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid (CID 159163853) is 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid.

What is the SMILES notation for 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid?

The canonical SMILES for 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)CN(C)C)cc1C(=O)Nc1nccs1.Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)O)cc1C(=O)Nc1nccs1.

What is the InChIKey of 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid?

The InChIKey is KKVCRBNKYKHPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O3S.C22H18FN3O4S/c1-17-22(13-19(14-24(17)30)26(37)33-20-7-8-20)21-9-6-18(25(36)32-15-29(2,3)16-35(4)5)12-23(21)27(38)34-28-31-10-11-39-28;1-11-16(9-13(10-18(11)23)19(27)25-14-3-4-14)15-5-2-12(21(29)30)8-17(15)20(28)26-22-24-6-7-31-22/h6,9-14,20H,7-8,15-16H2,1-5H3,(H,32,36)(H,33,37)(H,31,34,38);2,5-10,14H,3-4H2,1H3,(H,25,27)(H,29,30)(H,24,26,28).

What are the key properties of 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid?

4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid has a molecular weight of 991.16 g/mol, XLogP of 8.82, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid is sourced from PubChem (CID 159163853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).