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

C25H25F4N5O3 — CID 71695936

IUPAC6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]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)c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C25H25F4N5O3/c1-3-19(22-30-11-16(12-31-22)25(27,28)29)33-23(35)18-10-20(34-8-9-37-13-21(18)34)24(36)32-14(2)15-4-6-17(26)7-5-15/h4-7,10-12,14,19H,3,8-9,13H2,1-2H3,(H,32,36)(H,33,35)/t14-,19-/m1/s1
InChIKeyNRBJSUXHTSKWKR-AUUYWEPGSA-N
MW519.50 g/mol
LogP4.34
Rot. Bonds7

About 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]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)pyrimidin-2-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide (PubChem CID 71695936) has the molecular formula C25H25F4N5O3 and a molecular weight of 519.50 g/mol. Its IUPAC name is 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]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)pyrimidin-2-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
PubChem CID71695936
Molecular FormulaC25H25F4N5O3
Molecular Weight519.50 g/mol
Exact Mass519.19
IUPAC Name6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]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)c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C25H25F4N5O3/c1-3-19(22-30-11-16(12-31-22)25(27,28)29)33-23(35)18-10-20(34-8-9-37-13-21(18)34)24(36)32-14(2)15-4-6-17(26)7-5-15/h4-7,10-12,14,19H,3,8-9,13H2,1-2H3,(H,32,36)(H,33,35)/t14-,19-/m1/s1
InChIKeyNRBJSUXHTSKWKR-AUUYWEPGSA-N
XLogP4.34
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.50
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]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)pyrimidin-2-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide (CID 71695936) is 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]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)pyrimidin-2-yl]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)pyrimidin-2-yl]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)c1ncc(C(F)(F)F)cn1.
What is the InChIKey of 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?
The InChIKey is NRBJSUXHTSKWKR-AUUYWEPGSA-N. The full InChI is InChI=1S/C25H25F4N5O3/c1-3-19(22-30-11-16(12-31-22)25(27,28)29)33-23(35)18-10-20(34-8-9-37-13-21(18)34)24(36)32-14(2)15-4-6-17(26)7-5-15/h4-7,10-12,14,19H,3,8-9,13H2,1-2H3,(H,32,36)(H,33,35)/t14-,19-/m1/s1.
What are the key properties of 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]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)pyrimidin-2-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide has a molecular weight of 519.50 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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)pyrimidin-2-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide is sourced from PubChem (CID 71695936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).