N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide

C30H35F3N6O4 — CID 148748601

About N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide

N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 148748601) has the molecular formula C30H35F3N6O4 and a molecular weight of 600.64 g/mol. Its IUPAC name is N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
• PubChem CID: 148748601
• Molecular Formula: C30H35F3N6O4
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.27
• IUPAC Name: N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)C1CCN(c2nccc(C(F)(F)F)n2)CC1)C(=O)N1CCC2[C@H]1C(=O)CN2C(=O)c1ccccc1
• InChI: InChI=1S/C30H35F3N6O4/c1-18(2)16-21(35-26(41)19-9-13-37(14-10-19)29-34-12-8-24(36-29)30(31,32)33)28(43)38-15-11-22-25(38)23(40)17-39(22)27(42)20-6-4-3-5-7-20/h3-8,12,18-19,21-22,25H,9-11,13-17H2,1-2H3,(H,35,41)/t21-,22?,25-/m0/s1
• InChIKey: OEFWHEFOAOCZKM-KOVVYZNRSA-N
• XLogP: 2.94
• TPSA: 115.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?

The IUPAC name of N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide (CID 148748601) is N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide is CC(C)C[C@H](NC(=O)C1CCN(c2nccc(C(F)(F)F)n2)CC1)C(=O)N1CCC2[C@H]1C(=O)CN2C(=O)c1ccccc1.

What is the InChIKey of N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?

The InChIKey is OEFWHEFOAOCZKM-KOVVYZNRSA-N. The full InChI is InChI=1S/C30H35F3N6O4/c1-18(2)16-21(35-26(41)19-9-13-37(14-10-19)29-34-12-8-24(36-29)30(31,32)33)28(43)38-15-11-22-25(38)23(40)17-39(22)27(42)20-6-4-3-5-7-20/h3-8,12,18-19,21-22,25H,9-11,13-17H2,1-2H3,(H,35,41)/t21-,22?,25-/m0/s1.

What are the key properties of N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?

N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 600.64 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 148748601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).