[[(3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(oxolane-2-carbonyl)-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium

About [[(3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(oxolane-2-carbonyl)-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium

[[(3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(oxolane-2-carbonyl)-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium (PubChem CID 174302141) has the molecular formula C25H27F3N2O3S and a molecular weight of 492.56 g/mol. Its IUPAC name is [[(3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(oxolane-2-carbonyl)-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium.

Molecular Properties

Compound Name	[[(3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(oxolane-2-carbonyl)-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium
PubChem CID	174302141
Molecular Formula	C25H27F3N2O3S
Molecular Weight	492.56 g/mol
Exact Mass	492.17
IUPAC Name	[[(3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(oxolane-2-carbonyl)-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium
SMILES	C[S+]([O-])N[C@H]1C2CC(C2)N(C(=O)C2CCCO2)[C@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChI	InChI=1S/C25H27F3N2O3S/c1-34(32)29-24-16-10-19(11-16)30(25(31)22-6-3-7-33-22)21(24)12-14-4-2-5-20(23(14)28)15-8-17(26)13-18(27)9-15/h2,4-5,8-9,13,16,19,21-22,24,29H,3,6-7,10-12H2,1H3/t16?,19?,21-,22?,24-,34?/m0/s1
InChIKey	LFPBZVYCSBBSAB-QGTWVPMMSA-N
XLogP	3.73
TPSA	64.63 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [[(3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(oxolane-2-carbonyl)-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium?

The IUPAC name of [[(3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(oxolane-2-carbonyl)-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium (CID 174302141) is [[(3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(oxolane-2-carbonyl)-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium.

What is the SMILES notation for [[(3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(oxolane-2-carbonyl)-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium?

The canonical SMILES for [[(3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(oxolane-2-carbonyl)-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium is C[S+]([O-])N[C@H]1C2CC(C2)N(C(=O)C2CCCO2)[C@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F.

What is the InChIKey of [[(3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(oxolane-2-carbonyl)-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium?

The InChIKey is LFPBZVYCSBBSAB-QGTWVPMMSA-N. The full InChI is InChI=1S/C25H27F3N2O3S/c1-34(32)29-24-16-10-19(11-16)30(25(31)22-6-3-7-33-22)21(24)12-14-4-2-5-20(23(14)28)15-8-17(26)13-18(27)9-15/h2,4-5,8-9,13,16,19,21-22,24,29H,3,6-7,10-12H2,1H3/t16?,19?,21-,22?,24-,34?/m0/s1.

What are the key properties of [[(3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(oxolane-2-carbonyl)-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium?

[[(3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(oxolane-2-carbonyl)-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium has a molecular weight of 492.56 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(oxolane-2-carbonyl)-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium is sourced from PubChem (CID 174302141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).