N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]morpholine-4-carboxamide

C27H32ClFN4O3 — CID 91244723

About N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]morpholine-4-carboxamide

N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]morpholine-4-carboxamide (PubChem CID 91244723) has the molecular formula C27H32ClFN4O3 and a molecular weight of 515.03 g/mol. Its IUPAC name is N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]morpholine-4-carboxamide
• PubChem CID: 91244723
• Molecular Formula: C27H32ClFN4O3
• Molecular Weight: 515.03 g/mol
• Exact Mass: 514.21
• IUPAC Name: N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]morpholine-4-carboxamide
• SMILES: O=C(NC(CCN1CC2CN(C(=O)c3c(F)cccc3Cl)C[C@@H]2C1)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C27H32ClFN4O3/c28-22-7-4-8-23(29)25(22)26(34)33-17-20-15-31(16-21(20)18-33)10-9-24(19-5-2-1-3-6-19)30-27(35)32-11-13-36-14-12-32/h1-8,20-21,24H,9-18H2,(H,30,35)/t20-,21?,24?/m0/s1
• InChIKey: DRMGSDSQCDUIJB-MFMCRYCZSA-N
• XLogP: 3.66
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.03
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]morpholine-4-carboxamide?

The IUPAC name of N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]morpholine-4-carboxamide (CID 91244723) is N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]morpholine-4-carboxamide.

What is the SMILES notation for N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]morpholine-4-carboxamide?

The canonical SMILES for N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]morpholine-4-carboxamide is O=C(NC(CCN1CC2CN(C(=O)c3c(F)cccc3Cl)C[C@@H]2C1)c1ccccc1)N1CCOCC1.

What is the InChIKey of N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]morpholine-4-carboxamide?

The InChIKey is DRMGSDSQCDUIJB-MFMCRYCZSA-N. The full InChI is InChI=1S/C27H32ClFN4O3/c28-22-7-4-8-23(29)25(22)26(34)33-17-20-15-31(16-21(20)18-33)10-9-24(19-5-2-1-3-6-19)30-27(35)32-11-13-36-14-12-32/h1-8,20-21,24H,9-18H2,(H,30,35)/t20-,21?,24?/m0/s1.

What are the key properties of N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]morpholine-4-carboxamide?

N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]morpholine-4-carboxamide has a molecular weight of 515.03 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]morpholine-4-carboxamide is sourced from PubChem (CID 91244723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).