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

C26H28F3N5O3 — CID 71695940

IUPAC8-N-[(1R)-1-pyrimidin-2-ylpropyl]-6-N-[(1R)-1-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
SMILESCC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2ncccn2)c2n1CCOC2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H28F3N5O3/c1-3-19(16-6-8-17(9-7-16)26(27,28)29)32-25(36)21-14-18(22-15-37-13-12-34(21)22)24(35)33-20(4-2)23-30-10-5-11-31-23/h5-11,14,19-20H,3-4,12-13,15H2,1-2H3,(H,32,36)(H,33,35)/t19-,20-/m1/s1
InChIKeyVYRHCWSKRSTRAD-WOJBJXKFSA-N
MW515.54 g/mol
LogP4.59
Rot. Bonds8

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

8-N-[(1R)-1-pyrimidin-2-ylpropyl]-6-N-[(1R)-1-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide (PubChem CID 71695940) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is 8-N-[(1R)-1-pyrimidin-2-ylpropyl]-6-N-[(1R)-1-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[(1R)-1-pyrimidin-2-ylpropyl]-6-N-[(1R)-1-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
PubChem CID71695940
Molecular FormulaC26H28F3N5O3
Molecular Weight515.54 g/mol
Exact Mass515.21
IUPAC Name8-N-[(1R)-1-pyrimidin-2-ylpropyl]-6-N-[(1R)-1-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
SMILESCC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2ncccn2)c2n1CCOC2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H28F3N5O3/c1-3-19(16-6-8-17(9-7-16)26(27,28)29)32-25(36)21-14-18(22-15-37-13-12-34(21)22)24(35)33-20(4-2)23-30-10-5-11-31-23/h5-11,14,19-20H,3-4,12-13,15H2,1-2H3,(H,32,36)(H,33,35)/t19-,20-/m1/s1
InChIKeyVYRHCWSKRSTRAD-WOJBJXKFSA-N
XLogP4.59
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-N-[(1R)-1-pyrimidin-2-ylpropyl]-6-N-[(1R)-1-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?
The IUPAC name of 8-N-[(1R)-1-pyrimidin-2-ylpropyl]-6-N-[(1R)-1-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide (CID 71695940) is 8-N-[(1R)-1-pyrimidin-2-ylpropyl]-6-N-[(1R)-1-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide.
What is the SMILES notation for 8-N-[(1R)-1-pyrimidin-2-ylpropyl]-6-N-[(1R)-1-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?
The canonical SMILES for 8-N-[(1R)-1-pyrimidin-2-ylpropyl]-6-N-[(1R)-1-[4-(trifluoromethyl)phenyl]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)c2ncccn2)c2n1CCOC2)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 8-N-[(1R)-1-pyrimidin-2-ylpropyl]-6-N-[(1R)-1-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?
The InChIKey is VYRHCWSKRSTRAD-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c1-3-19(16-6-8-17(9-7-16)26(27,28)29)32-25(36)21-14-18(22-15-37-13-12-34(21)22)24(35)33-20(4-2)23-30-10-5-11-31-23/h5-11,14,19-20H,3-4,12-13,15H2,1-2H3,(H,32,36)(H,33,35)/t19-,20-/m1/s1.
What are the key properties of 8-N-[(1R)-1-pyrimidin-2-ylpropyl]-6-N-[(1R)-1-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?
8-N-[(1R)-1-pyrimidin-2-ylpropyl]-6-N-[(1R)-1-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide has a molecular weight of 515.54 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[(1R)-1-pyrimidin-2-ylpropyl]-6-N-[(1R)-1-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide is sourced from PubChem (CID 71695940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).