N,N-dimethyl-3-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]propan-1-amine

C23H22F3NOS2 — CID 10297596

IUPACN,N-dimethyl-3-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]propan-1-amine
SMILESCN(C)CCCOCc1cc2c(s1)-c1ccc(C(F)(F)F)cc1Sc1ccccc1-2
InChIInChI=1S/C23H22F3NOS2/c1-27(2)10-5-11-28-14-16-13-19-17-6-3-4-7-20(17)30-21-12-15(23(24,25)26)8-9-18(21)22(19)29-16/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3
InChIKeyLTYQVHYCAUDVMJ-UHFFFAOYSA-N
MW449.56 g/mol
LogP7.03
Rot. Bonds6

About N,N-dimethyl-3-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]propan-1-amine

N,N-dimethyl-3-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]propan-1-amine (PubChem CID 10297596) has the molecular formula C23H22F3NOS2 and a molecular weight of 449.56 g/mol. Its IUPAC name is N,N-dimethyl-3-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]propan-1-amine
PubChem CID10297596
Molecular FormulaC23H22F3NOS2
Molecular Weight449.56 g/mol
Exact Mass449.11
IUPAC NameN,N-dimethyl-3-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]propan-1-amine
SMILESCN(C)CCCOCc1cc2c(s1)-c1ccc(C(F)(F)F)cc1Sc1ccccc1-2
InChIInChI=1S/C23H22F3NOS2/c1-27(2)10-5-11-28-14-16-13-19-17-6-3-4-7-20(17)30-21-12-15(23(24,25)26)8-9-18(21)22(19)29-16/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3
InChIKeyLTYQVHYCAUDVMJ-UHFFFAOYSA-N
XLogP7.03
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-3-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]propan-1-amine 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 N,N-dimethyl-3-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]propan-1-amine (CID 10297596) is N,N-dimethyl-3-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]propan-1-amine is CN(C)CCCOCc1cc2c(s1)-c1ccc(C(F)(F)F)cc1Sc1ccccc1-2.
What is the InChIKey of N,N-dimethyl-3-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]propan-1-amine?
The InChIKey is LTYQVHYCAUDVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NOS2/c1-27(2)10-5-11-28-14-16-13-19-17-6-3-4-7-20(17)30-21-12-15(23(24,25)26)8-9-18(21)22(19)29-16/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]propan-1-amine?
N,N-dimethyl-3-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]propan-1-amine has a molecular weight of 449.56 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]propan-1-amine is sourced from PubChem (CID 10297596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).