3-[[5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-yl]methoxy]propan-1-amine

C18H16F6N4OS — CID 19006086

IUPAC3-[[5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-yl]methoxy]propan-1-amine
SMILESNCCCOCc1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIInChI=1S/C18H16F6N4OS/c19-17(20,21)13-4-1-3-11(7-13)14-10-30-16(27-14)28-15(18(22,23)24)12(8-26-28)9-29-6-2-5-25/h1,3-4,7-8,10H,2,5-6,9,25H2
InChIKeyVZPAAHNMVLXZES-UHFFFAOYSA-N
MW450.41 g/mol
LogP4.90
Rot. Bonds7

About 3-[[5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-yl]methoxy]propan-1-amine

3-[[5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-yl]methoxy]propan-1-amine (PubChem CID 19006086) has the molecular formula C18H16F6N4OS and a molecular weight of 450.41 g/mol. Its IUPAC name is 3-[[5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-yl]methoxy]propan-1-amine.

Molecular Properties

Compound Name3-[[5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-yl]methoxy]propan-1-amine
PubChem CID19006086
Molecular FormulaC18H16F6N4OS
Molecular Weight450.41 g/mol
Exact Mass450.09
IUPAC Name3-[[5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-yl]methoxy]propan-1-amine
SMILESNCCCOCc1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIInChI=1S/C18H16F6N4OS/c19-17(20,21)13-4-1-3-11(7-13)14-10-30-16(27-14)28-15(18(22,23)24)12(8-26-28)9-29-6-2-5-25/h1,3-4,7-8,10H,2,5-6,9,25H2
InChIKeyVZPAAHNMVLXZES-UHFFFAOYSA-N
XLogP4.90
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-yl]methoxy]propan-1-amine?
The IUPAC name of 3-[[5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-yl]methoxy]propan-1-amine (CID 19006086) is 3-[[5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-yl]methoxy]propan-1-amine.
What is the SMILES notation for 3-[[5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-yl]methoxy]propan-1-amine?
The canonical SMILES for 3-[[5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-yl]methoxy]propan-1-amine is NCCCOCc1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F.
What is the InChIKey of 3-[[5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-yl]methoxy]propan-1-amine?
The InChIKey is VZPAAHNMVLXZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N4OS/c19-17(20,21)13-4-1-3-11(7-13)14-10-30-16(27-14)28-15(18(22,23)24)12(8-26-28)9-29-6-2-5-25/h1,3-4,7-8,10H,2,5-6,9,25H2.
What are the key properties of 3-[[5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-yl]methoxy]propan-1-amine?
3-[[5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-yl]methoxy]propan-1-amine has a molecular weight of 450.41 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-yl]methoxy]propan-1-amine is sourced from PubChem (CID 19006086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).