4-cyclopropyl-3-(3,3-difluoropyrrolidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]benzamide

C21H29F2N3O2 — CID 129238468

About 4-cyclopropyl-3-(3,3-difluoropyrrolidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]benzamide

4-cyclopropyl-3-(3,3-difluoropyrrolidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]benzamide (PubChem CID 129238468) has the molecular formula C21H29F2N3O2 and a molecular weight of 393.48 g/mol. Its IUPAC name is 4-cyclopropyl-3-(3,3-difluoropyrrolidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-cyclopropyl-3-(3,3-difluoropyrrolidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]benzamide
• PubChem CID: 129238468
• Molecular Formula: C21H29F2N3O2
• Molecular Weight: 393.48 g/mol
• Exact Mass: 393.22
• IUPAC Name: 4-cyclopropyl-3-(3,3-difluoropyrrolidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]benzamide
• SMILES: CNC(=O)[C@@H](NC(=O)c1ccc(C2CC2)c(N2CCC(F)(F)C2)c1)C(C)(C)C
• InChI: InChI=1S/C21H29F2N3O2/c1-20(2,3)17(19(28)24-4)25-18(27)14-7-8-15(13-5-6-13)16(11-14)26-10-9-21(22,23)12-26/h7-8,11,13,17H,5-6,9-10,12H2,1-4H3,(H,24,28)(H,25,27)/t17-/m1/s1
• InChIKey: OAOFEEVURAWSSW-QGZVFWFLSA-N
• XLogP: 3.30
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.48
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(3,3-difluoropyrrolidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-cyclopropyl-3-(3,3-difluoropyrrolidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]benzamide (CID 129238468) is 4-cyclopropyl-3-(3,3-difluoropyrrolidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-cyclopropyl-3-(3,3-difluoropyrrolidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-cyclopropyl-3-(3,3-difluoropyrrolidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]benzamide is CNC(=O)[C@@H](NC(=O)c1ccc(C2CC2)c(N2CCC(F)(F)C2)c1)C(C)(C)C.

What is the InChIKey of 4-cyclopropyl-3-(3,3-difluoropyrrolidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]benzamide?

The InChIKey is OAOFEEVURAWSSW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29F2N3O2/c1-20(2,3)17(19(28)24-4)25-18(27)14-7-8-15(13-5-6-13)16(11-14)26-10-9-21(22,23)12-26/h7-8,11,13,17H,5-6,9-10,12H2,1-4H3,(H,24,28)(H,25,27)/t17-/m1/s1.

What are the key properties of 4-cyclopropyl-3-(3,3-difluoropyrrolidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]benzamide?

4-cyclopropyl-3-(3,3-difluoropyrrolidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 393.48 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-3-(3,3-difluoropyrrolidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 129238468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).