N-[3-(3,5-difluorophenyl)-1-hydroxy-1-pyrrolidin-2-ylpropan-2-yl]-3-methyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

C30H34F2N4O3S — CID 75114243

About N-[3-(3,5-difluorophenyl)-1-hydroxy-1-pyrrolidin-2-ylpropan-2-yl]-3-methyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

N-[3-(3,5-difluorophenyl)-1-hydroxy-1-pyrrolidin-2-ylpropan-2-yl]-3-methyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 75114243) has the molecular formula C30H34F2N4O3S and a molecular weight of 568.69 g/mol. Its IUPAC name is N-[3-(3,5-difluorophenyl)-1-hydroxy-1-pyrrolidin-2-ylpropan-2-yl]-3-methyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(3,5-difluorophenyl)-1-hydroxy-1-pyrrolidin-2-ylpropan-2-yl]-3-methyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• PubChem CID: 75114243
• Molecular Formula: C30H34F2N4O3S
• Molecular Weight: 568.69 g/mol
• Exact Mass: 568.23
• IUPAC Name: N-[3-(3,5-difluorophenyl)-1-hydroxy-1-pyrrolidin-2-ylpropan-2-yl]-3-methyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• SMILES: Cc1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CCCN2)cc(C(=O)N2CCCC2c2nc(C)cs2)c1
• InChI: InChI=1S/C30H34F2N4O3S/c1-17-9-20(14-21(10-17)30(39)36-8-4-6-26(36)29-34-18(2)16-40-29)28(38)35-25(27(37)24-5-3-7-33-24)13-19-11-22(31)15-23(32)12-19/h9-12,14-16,24-27,33,37H,3-8,13H2,1-2H3,(H,35,38)
• InChIKey: DWXMKBUKZJOGEM-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.69
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-difluorophenyl)-1-hydroxy-1-pyrrolidin-2-ylpropan-2-yl]-3-methyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The IUPAC name of N-[3-(3,5-difluorophenyl)-1-hydroxy-1-pyrrolidin-2-ylpropan-2-yl]-3-methyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 75114243) is N-[3-(3,5-difluorophenyl)-1-hydroxy-1-pyrrolidin-2-ylpropan-2-yl]-3-methyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

What is the SMILES notation for N-[3-(3,5-difluorophenyl)-1-hydroxy-1-pyrrolidin-2-ylpropan-2-yl]-3-methyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The canonical SMILES for N-[3-(3,5-difluorophenyl)-1-hydroxy-1-pyrrolidin-2-ylpropan-2-yl]-3-methyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is Cc1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CCCN2)cc(C(=O)N2CCCC2c2nc(C)cs2)c1.

What is the InChIKey of N-[3-(3,5-difluorophenyl)-1-hydroxy-1-pyrrolidin-2-ylpropan-2-yl]-3-methyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The InChIKey is DWXMKBUKZJOGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N4O3S/c1-17-9-20(14-21(10-17)30(39)36-8-4-6-26(36)29-34-18(2)16-40-29)28(38)35-25(27(37)24-5-3-7-33-24)13-19-11-22(31)15-23(32)12-19/h9-12,14-16,24-27,33,37H,3-8,13H2,1-2H3,(H,35,38).

What are the key properties of N-[3-(3,5-difluorophenyl)-1-hydroxy-1-pyrrolidin-2-ylpropan-2-yl]-3-methyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

N-[3-(3,5-difluorophenyl)-1-hydroxy-1-pyrrolidin-2-ylpropan-2-yl]-3-methyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 568.69 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,5-difluorophenyl)-1-hydroxy-1-pyrrolidin-2-ylpropan-2-yl]-3-methyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 75114243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).