N-[(1R)-1-phenylpropyl]-6-[(3S)-3-[3-(trifluoromethyl)phenyl]pentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide

C29H31F3N2O3 — CID 147342641

About N-[(1R)-1-phenylpropyl]-6-[(3S)-3-[3-(trifluoromethyl)phenyl]pentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide

N-[(1R)-1-phenylpropyl]-6-[(3S)-3-[3-(trifluoromethyl)phenyl]pentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide (PubChem CID 147342641) has the molecular formula C29H31F3N2O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is N-[(1R)-1-phenylpropyl]-6-[(3S)-3-[3-(trifluoromethyl)phenyl]pentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-phenylpropyl]-6-[(3S)-3-[3-(trifluoromethyl)phenyl]pentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
• PubChem CID: 147342641
• Molecular Formula: C29H31F3N2O3
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.23
• IUPAC Name: N-[(1R)-1-phenylpropyl]-6-[(3S)-3-[3-(trifluoromethyl)phenyl]pentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
• SMILES: CC[C@@H](CC(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)c2n1CCOC2)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H31F3N2O3/c1-3-19(21-11-8-12-22(15-21)29(30,31)32)16-27(35)25-17-23(26-18-37-14-13-34(25)26)28(36)33-24(4-2)20-9-6-5-7-10-20/h5-12,15,17,19,24H,3-4,13-14,16,18H2,1-2H3,(H,33,36)/t19-,24+/m0/s1
• InChIKey: DDUNJZZJGKABPK-YADARESESA-N
• XLogP: 6.68
• TPSA: 60.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-phenylpropyl]-6-[(3S)-3-[3-(trifluoromethyl)phenyl]pentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide (CID 147342641) is N-[(1R)-1-phenylpropyl]-6-[(3S)-3-[3-(trifluoromethyl)phenyl]pentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide.

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

The canonical SMILES for N-[(1R)-1-phenylpropyl]-6-[(3S)-3-[3-(trifluoromethyl)phenyl]pentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide is CC[C@@H](CC(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)c2n1CCOC2)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[(1R)-1-phenylpropyl]-6-[(3S)-3-[3-(trifluoromethyl)phenyl]pentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide?

The InChIKey is DDUNJZZJGKABPK-YADARESESA-N. The full InChI is InChI=1S/C29H31F3N2O3/c1-3-19(21-11-8-12-22(15-21)29(30,31)32)16-27(35)25-17-23(26-18-37-14-13-34(25)26)28(36)33-24(4-2)20-9-6-5-7-10-20/h5-12,15,17,19,24H,3-4,13-14,16,18H2,1-2H3,(H,33,36)/t19-,24+/m0/s1.

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

N-[(1R)-1-phenylpropyl]-6-[(3S)-3-[3-(trifluoromethyl)phenyl]pentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide has a molecular weight of 512.57 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-phenylpropyl]-6-[(3S)-3-[3-(trifluoromethyl)phenyl]pentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide is sourced from PubChem (CID 147342641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).