N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide

C16H19F3N2O2S — CID 52532989

IUPACN-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide
SMILESO=C(NC[C@@H]1CN2CCC[C@@H]2CO1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C16H19F3N2O2S/c17-16(18,19)24-14-5-3-11(4-6-14)15(22)20-8-13-9-21-7-1-2-12(21)10-23-13/h3-6,12-13H,1-2,7-10H2,(H,20,22)/t12-,13-/m1/s1
InChIKeySUZZUOMXVZVGER-CHWSQXEVSA-N
MW360.40 g/mol
LogP2.89
Rot. Bonds4

About N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide

N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide (PubChem CID 52532989) has the molecular formula C16H19F3N2O2S and a molecular weight of 360.40 g/mol. Its IUPAC name is N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide
PubChem CID52532989
Molecular FormulaC16H19F3N2O2S
Molecular Weight360.40 g/mol
Exact Mass360.11
IUPAC NameN-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide
SMILESO=C(NC[C@@H]1CN2CCC[C@@H]2CO1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C16H19F3N2O2S/c17-16(18,19)24-14-5-3-11(4-6-14)15(22)20-8-13-9-21-7-1-2-12(21)10-23-13/h3-6,12-13H,1-2,7-10H2,(H,20,22)/t12-,13-/m1/s1
InChIKeySUZZUOMXVZVGER-CHWSQXEVSA-N
XLogP2.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide with MolForge

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Related Compounds

N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide
CID 94890595
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-tert-butylbenzamide
CID 94890632
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-ethylbenzamide
CID 94822361
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)pyridine-4-carboxamide
CID 49097696
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-cyanobenzamide
CID 49097662
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-propan-2-ylbenzamide
CID 94824932
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-cyanobenzamide
CID 94816651
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-pyrrol-1-ylbenzamide
CID 98750642
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-methylsulfinylbenzamide
CID 49096803
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-morpholin-4-ylbenzamide
CID 98750732
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,4-dihydroxybenzamide
CID 103956793
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(methoxymethyl)benzamide
CID 49097595

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide (CID 52532989) is N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide is O=C(NC[C@@H]1CN2CCC[C@@H]2CO1)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide?
The InChIKey is SUZZUOMXVZVGER-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H19F3N2O2S/c17-16(18,19)24-14-5-3-11(4-6-14)15(22)20-8-13-9-21-7-1-2-12(21)10-23-13/h3-6,12-13H,1-2,7-10H2,(H,20,22)/t12-,13-/m1/s1.
What are the key properties of N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide?
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide has a molecular weight of 360.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 52532989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).