6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[5-(trifluoromethyl)-2-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide

C26H26F4N4O3 — CID 71695939

IUPAC6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[5-(trifluoromethyl)-2-pyridinyl]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](C)c2ccc(F)cc2)n2c1COCC2)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C26H26F4N4O3/c1-3-20(21-9-6-17(13-31-21)26(28,29)30)33-24(35)19-12-22(34-10-11-37-14-23(19)34)25(36)32-15(2)16-4-7-18(27)8-5-16/h4-9,12-13,15,20H,3,10-11,14H2,1-2H3,(H,32,36)(H,33,35)/t15-,20-/m1/s1
InChIKeyTXPAJCIIMTVMEF-FOIQADDNSA-N
MW518.51 g/mol
LogP4.94
Rot. Bonds7

About 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[5-(trifluoromethyl)-2-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide

6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[5-(trifluoromethyl)-2-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide (PubChem CID 71695939) has the molecular formula C26H26F4N4O3 and a molecular weight of 518.51 g/mol. Its IUPAC name is 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[5-(trifluoromethyl)-2-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide.

Molecular Properties

Compound Name6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[5-(trifluoromethyl)-2-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
PubChem CID71695939
Molecular FormulaC26H26F4N4O3
Molecular Weight518.51 g/mol
Exact Mass518.19
IUPAC Name6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[5-(trifluoromethyl)-2-pyridinyl]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](C)c2ccc(F)cc2)n2c1COCC2)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C26H26F4N4O3/c1-3-20(21-9-6-17(13-31-21)26(28,29)30)33-24(35)19-12-22(34-10-11-37-14-23(19)34)25(36)32-15(2)16-4-7-18(27)8-5-16/h4-9,12-13,15,20H,3,10-11,14H2,1-2H3,(H,32,36)(H,33,35)/t15-,20-/m1/s1
InChIKeyTXPAJCIIMTVMEF-FOIQADDNSA-N
XLogP4.94
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.51
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[5-(trifluoromethyl)-2-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[5-(trifluoromethyl)-2-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?
The IUPAC name of 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[5-(trifluoromethyl)-2-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide (CID 71695939) is 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[5-(trifluoromethyl)-2-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-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[5-(trifluoromethyl)-2-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?
The canonical SMILES for 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[5-(trifluoromethyl)-2-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](C)c2ccc(F)cc2)n2c1COCC2)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[5-(trifluoromethyl)-2-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?
The InChIKey is TXPAJCIIMTVMEF-FOIQADDNSA-N. The full InChI is InChI=1S/C26H26F4N4O3/c1-3-20(21-9-6-17(13-31-21)26(28,29)30)33-24(35)19-12-22(34-10-11-37-14-23(19)34)25(36)32-15(2)16-4-7-18(27)8-5-16/h4-9,12-13,15,20H,3,10-11,14H2,1-2H3,(H,32,36)(H,33,35)/t15-,20-/m1/s1.
What are the key properties of 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[5-(trifluoromethyl)-2-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?
6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[5-(trifluoromethyl)-2-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide has a molecular weight of 518.51 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[5-(trifluoromethyl)-2-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide is sourced from PubChem (CID 71695939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).