3-fluoro-N-[[3-[(4-fluorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline

C23H27F2N3O3S — CID 69088627

IUPAC3-fluoro-N-[[3-[(4-fluorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline
SMILESO=S(=O)(Cc1ccc(F)cc1)N1CC2C(CNc3ccc(N4CCOCC4)c(F)c3)C2C1
InChIInChI=1S/C23H27F2N3O3S/c24-17-3-1-16(2-4-17)15-32(29,30)28-13-20-19(21(20)14-28)12-26-18-5-6-23(22(25)11-18)27-7-9-31-10-8-27/h1-6,11,19-21,26H,7-10,12-15H2
InChIKeyXTAWAQRZSMYEPE-UHFFFAOYSA-N
MW463.55 g/mol
LogP2.92
Rot. Bonds7

About 3-fluoro-N-[[3-[(4-fluorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline

3-fluoro-N-[[3-[(4-fluorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline (PubChem CID 69088627) has the molecular formula C23H27F2N3O3S and a molecular weight of 463.55 g/mol. Its IUPAC name is 3-fluoro-N-[[3-[(4-fluorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline.

Molecular Properties

Compound Name3-fluoro-N-[[3-[(4-fluorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline
PubChem CID69088627
Molecular FormulaC23H27F2N3O3S
Molecular Weight463.55 g/mol
Exact Mass463.17
IUPAC Name3-fluoro-N-[[3-[(4-fluorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline
SMILESO=S(=O)(Cc1ccc(F)cc1)N1CC2C(CNc3ccc(N4CCOCC4)c(F)c3)C2C1
InChIInChI=1S/C23H27F2N3O3S/c24-17-3-1-16(2-4-17)15-32(29,30)28-13-20-19(21(20)14-28)12-26-18-5-6-23(22(25)11-18)27-7-9-31-10-8-27/h1-6,11,19-21,26H,7-10,12-15H2
InChIKeyXTAWAQRZSMYEPE-UHFFFAOYSA-N
XLogP2.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-[[3-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline
CID 69037810
N-[[3-[3-(4-chlorophenoxy)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline
CID 69033986
N-[[3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline
CID 69039024
3-fluoro-4-morpholin-4-yl-N-[[3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline
CID 69039009
(4-tert-butylcyclohexyl)-[6-[(3-fluoro-4-morpholin-4-ylanilino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 69038632
1-[[6-[(3-fluoro-4-morpholin-4-ylanilino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]cyclohexan-1-ol
CID 69035571
3-fluoro-N-[[3-[(2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline
CID 67307396
3-fluoro-4-morpholin-4-yl-N-[[3-[(3,4,5-trimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline
CID 69037340
3-fluoro-4-morpholin-4-yl-N-(oxiran-2-ylmethyl)aniline
CID 123224004
3-fluoro-N-[[3-[4-(4-fluorophenyl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylbenzamide
CID 69034763
N-ethyl-3-fluoro-4-morpholin-4-ylaniline
CID 123788462
N-[[3-[(4-chlorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide
CID 67303173

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[3-[(4-fluorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline?
The IUPAC name of 3-fluoro-N-[[3-[(4-fluorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline (CID 69088627) is 3-fluoro-N-[[3-[(4-fluorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline.
What is the SMILES notation for 3-fluoro-N-[[3-[(4-fluorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline?
The canonical SMILES for 3-fluoro-N-[[3-[(4-fluorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline is O=S(=O)(Cc1ccc(F)cc1)N1CC2C(CNc3ccc(N4CCOCC4)c(F)c3)C2C1.
What is the InChIKey of 3-fluoro-N-[[3-[(4-fluorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline?
The InChIKey is XTAWAQRZSMYEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O3S/c24-17-3-1-16(2-4-17)15-32(29,30)28-13-20-19(21(20)14-28)12-26-18-5-6-23(22(25)11-18)27-7-9-31-10-8-27/h1-6,11,19-21,26H,7-10,12-15H2.
What are the key properties of 3-fluoro-N-[[3-[(4-fluorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline?
3-fluoro-N-[[3-[(4-fluorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline has a molecular weight of 463.55 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[3-[(4-fluorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline is sourced from PubChem (CID 69088627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).