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

C18H17ClF6N4OS — CID 19006085

IUPAC3-[[5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-yl]methoxy]propan-1-amine;hydrochloride
SMILESCl.NCCCOCc1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIInChI=1S/C18H16F6N4OS.ClH/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;1H
InChIKeyPMQXYKPCTYTQBI-UHFFFAOYSA-N
MW486.87 g/mol
LogP5.32
Rot. Bonds7

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

3-[[5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-yl]methoxy]propan-1-amine;hydrochloride (PubChem CID 19006085) has the molecular formula C18H17ClF6N4OS and a molecular weight of 486.87 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;hydrochloride.

Molecular Properties

Compound Name3-[[5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-yl]methoxy]propan-1-amine;hydrochloride
PubChem CID19006085
Molecular FormulaC18H17ClF6N4OS
Molecular Weight486.87 g/mol
Exact Mass486.07
IUPAC Name3-[[5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-yl]methoxy]propan-1-amine;hydrochloride
SMILESCl.NCCCOCc1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIInChI=1S/C18H16F6N4OS.ClH/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;1H
InChIKeyPMQXYKPCTYTQBI-UHFFFAOYSA-N
XLogP5.32
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.87
LogP ≤ 55.32
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;hydrochloride?
The IUPAC name of 3-[[5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-yl]methoxy]propan-1-amine;hydrochloride (CID 19006085) is 3-[[5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-yl]methoxy]propan-1-amine;hydrochloride.
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;hydrochloride?
The canonical SMILES for 3-[[5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-yl]methoxy]propan-1-amine;hydrochloride is Cl.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;hydrochloride?
The InChIKey is PMQXYKPCTYTQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N4OS.ClH/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;1H.
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;hydrochloride?
3-[[5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-yl]methoxy]propan-1-amine;hydrochloride has a molecular weight of 486.87 g/mol, XLogP of 5.32, 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;hydrochloride is sourced from PubChem (CID 19006085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).