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

C27H27F4N3O3 — CID 71695937

IUPAC6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-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](C)c2ccc(F)cc2)n2c1COCC2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H27F4N3O3/c1-3-22(18-4-8-19(9-5-18)27(29,30)31)33-25(35)21-14-23(34-12-13-37-15-24(21)34)26(36)32-16(2)17-6-10-20(28)11-7-17/h4-11,14,16,22H,3,12-13,15H2,1-2H3,(H,32,36)(H,33,35)/t16-,22-/m1/s1
InChIKeyIZIHXOVBTCYLJE-OPAMFIHVSA-N
MW517.52 g/mol
LogP5.55
Rot. Bonds7

About 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide (PubChem CID 71695937) has the molecular formula C27H27F4N3O3 and a molecular weight of 517.52 g/mol. Its IUPAC name is 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
PubChem CID71695937
Molecular FormulaC27H27F4N3O3
Molecular Weight517.52 g/mol
Exact Mass517.20
IUPAC Name6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-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](C)c2ccc(F)cc2)n2c1COCC2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H27F4N3O3/c1-3-22(18-4-8-19(9-5-18)27(29,30)31)33-25(35)21-14-23(34-12-13-37-15-24(21)34)26(36)32-16(2)17-6-10-20(28)11-7-17/h4-11,14,16,22H,3,12-13,15H2,1-2H3,(H,32,36)(H,33,35)/t16-,22-/m1/s1
InChIKeyIZIHXOVBTCYLJE-OPAMFIHVSA-N
XLogP5.55
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.52
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide (CID 71695937) is 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-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 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-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 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-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](C)c2ccc(F)cc2)n2c1COCC2)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?
The InChIKey is IZIHXOVBTCYLJE-OPAMFIHVSA-N. The full InChI is InChI=1S/C27H27F4N3O3/c1-3-22(18-4-8-19(9-5-18)27(29,30)31)33-25(35)21-14-23(34-12-13-37-15-24(21)34)26(36)32-16(2)17-6-10-20(28)11-7-17/h4-11,14,16,22H,3,12-13,15H2,1-2H3,(H,32,36)(H,33,35)/t16-,22-/m1/s1.
What are the key properties of 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide has a molecular weight of 517.52 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-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 71695937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).