4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide

C27H38F3N5O4 — CID 59985250

About 4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide

4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide (PubChem CID 59985250) has the molecular formula C27H38F3N5O4 and a molecular weight of 553.63 g/mol. Its IUPAC name is 4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide
• PubChem CID: 59985250
• Molecular Formula: C27H38F3N5O4
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.29
• IUPAC Name: 4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide
• SMILES: CNC1CCN(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NC(Cc2ccccc2)C(=O)C(F)(F)F)C(C)C)CC1
• InChI: InChI=1S/C27H38F3N5O4/c1-17(2)22(33-26(39)34-14-11-19(31-3)12-15-34)25(38)35-13-7-10-21(35)24(37)32-20(23(36)27(28,29)30)16-18-8-5-4-6-9-18/h4-6,8-9,17,19-22,31H,7,10-16H2,1-3H3,(H,32,37)(H,33,39)/t20?,21-,22-/m0/s1
• InChIKey: GCXFZKJXQDSCBK-QIFDKBNDSA-N
• XLogP: 2.25
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide?

The IUPAC name of 4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide (CID 59985250) is 4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for 4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for 4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide is CNC1CCN(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NC(Cc2ccccc2)C(=O)C(F)(F)F)C(C)C)CC1.

What is the InChIKey of 4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide?

The InChIKey is GCXFZKJXQDSCBK-QIFDKBNDSA-N. The full InChI is InChI=1S/C27H38F3N5O4/c1-17(2)22(33-26(39)34-14-11-19(31-3)12-15-34)25(38)35-13-7-10-21(35)24(37)32-20(23(36)27(28,29)30)16-18-8-5-4-6-9-18/h4-6,8-9,17,19-22,31H,7,10-16H2,1-3H3,(H,32,37)(H,33,39)/t20?,21-,22-/m0/s1.

What are the key properties of 4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide?

4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide has a molecular weight of 553.63 g/mol, XLogP of 2.25, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 59985250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).