6-N-[(1R)-1-phenylpropyl]-8-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide

C27H29F3N4O3 — CID 71696001

About 6-N-[(1R)-1-phenylpropyl]-8-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide

6-N-[(1R)-1-phenylpropyl]-8-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide (PubChem CID 71696001) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is 6-N-[(1R)-1-phenylpropyl]-8-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-[(1R)-1-phenylpropyl]-8-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
• PubChem CID: 71696001
• Molecular Formula: C27H29F3N4O3
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.22
• IUPAC Name: 6-N-[(1R)-1-phenylpropyl]-8-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
• SMILES: CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)n2c1COCC2)c1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C27H29F3N4O3/c1-3-20(17-8-6-5-7-9-17)33-26(36)22-14-19(23-16-37-13-12-34(22)23)25(35)32-21(4-2)18-10-11-24(31-15-18)27(28,29)30/h5-11,14-15,20-21H,3-4,12-13,16H2,1-2H3,(H,32,35)(H,33,36)/t20-,21-/m1/s1
• InChIKey: VPTZVZVHDAQOSR-NHCUHLMSSA-N
• XLogP: 5.19
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-N-[(1R)-1-phenylpropyl]-8-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?

The IUPAC name of 6-N-[(1R)-1-phenylpropyl]-8-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide (CID 71696001) is 6-N-[(1R)-1-phenylpropyl]-8-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide.

What is the SMILES notation for 6-N-[(1R)-1-phenylpropyl]-8-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?

The canonical SMILES for 6-N-[(1R)-1-phenylpropyl]-8-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide is CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)n2c1COCC2)c1ccc(C(F)(F)F)nc1.

What is the InChIKey of 6-N-[(1R)-1-phenylpropyl]-8-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?

The InChIKey is VPTZVZVHDAQOSR-NHCUHLMSSA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-3-20(17-8-6-5-7-9-17)33-26(36)22-14-19(23-16-37-13-12-34(22)23)25(35)32-21(4-2)18-10-11-24(31-15-18)27(28,29)30/h5-11,14-15,20-21H,3-4,12-13,16H2,1-2H3,(H,32,35)(H,33,36)/t20-,21-/m1/s1.

What are the key properties of 6-N-[(1R)-1-phenylpropyl]-8-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?

6-N-[(1R)-1-phenylpropyl]-8-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide has a molecular weight of 514.55 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(1R)-1-phenylpropyl]-8-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide is sourced from PubChem (CID 71696001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).