N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzamide

C18H23F3N2O2 — CID 155500603

IUPACN-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzamide
SMILESCC(C)[C@@H]1CN2C[C@@H](NC(=O)c3cccc(C(F)(F)F)c3)C[C@H]2CO1
InChIInChI=1S/C18H23F3N2O2/c1-11(2)16-9-23-8-14(7-15(23)10-25-16)22-17(24)12-4-3-5-13(6-12)18(19,20)21/h3-6,11,14-16H,7-10H2,1-2H3,(H,22,24)/t14-,15-,16-/m0/s1
InChIKeyZRGHTVASDADBHC-JYJNAYRXSA-N
MW356.39 g/mol
LogP2.93
Rot. Bonds3

About N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzamide

N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzamide (PubChem CID 155500603) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzamide
PubChem CID155500603
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC NameN-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzamide
SMILESCC(C)[C@@H]1CN2C[C@@H](NC(=O)c3cccc(C(F)(F)F)c3)C[C@H]2CO1
InChIInChI=1S/C18H23F3N2O2/c1-11(2)16-9-23-8-14(7-15(23)10-25-16)22-17(24)12-4-3-5-13(6-12)18(19,20)21/h3-6,11,14-16H,7-10H2,1-2H3,(H,22,24)/t14-,15-,16-/m0/s1
InChIKeyZRGHTVASDADBHC-JYJNAYRXSA-N
XLogP2.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-fluorobenzamide
CID 155492169
N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-5-methylbenzamide
CID 155492693
6-amino-N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]pyridine-2-carboxamide
CID 155497790
N-[3-[[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-3-oxopropyl]-4-fluorobenzamide
CID 155500874
1-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-[(3-fluorophenyl)methyl]urea
CID 155503831
N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
CID 155505828
N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1H-benzimidazole-2-carboxamide
CID 155501718
3-[[3-(trifluoromethyl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 66030146
1-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-propan-2-ylurea
CID 155918402
N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-cyanobenzamide
CID 155505913
N-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide
CID 155496257
N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 154816171

Frequently Asked Questions

What is the IUPAC name of N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzamide (CID 155500603) is N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzamide is CC(C)[C@@H]1CN2C[C@@H](NC(=O)c3cccc(C(F)(F)F)c3)C[C@H]2CO1.
What is the InChIKey of N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZRGHTVASDADBHC-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c1-11(2)16-9-23-8-14(7-15(23)10-25-16)22-17(24)12-4-3-5-13(6-12)18(19,20)21/h3-6,11,14-16H,7-10H2,1-2H3,(H,22,24)/t14-,15-,16-/m0/s1.
What are the key properties of N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzamide?
N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 356.39 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155500603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).