5-[[(4-fluorophenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine

C21H18Cl3F4N3S — CID 10119101

IUPAC5-[[(4-fluorophenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCCCN(Cc1ccc(F)cc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C21H18Cl3F4N3S/c1-2-7-31(10-12-3-5-14(25)6-4-12)11-17-19(21(26,27)28)30-20(32-17)29-18-15(23)8-13(22)9-16(18)24/h3-6,8-9H,2,7,10-11H2,1H3,(H,29,30)
InChIKeyMHVZXSDEYRUEFS-UHFFFAOYSA-N
MW526.81 g/mol
LogP8.42
Rot. Bonds8

About 5-[[(4-fluorophenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine

5-[[(4-fluorophenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 10119101) has the molecular formula C21H18Cl3F4N3S and a molecular weight of 526.81 g/mol. Its IUPAC name is 5-[[(4-fluorophenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[[(4-fluorophenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
PubChem CID10119101
Molecular FormulaC21H18Cl3F4N3S
Molecular Weight526.81 g/mol
Exact Mass525.02
IUPAC Name5-[[(4-fluorophenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCCCN(Cc1ccc(F)cc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C21H18Cl3F4N3S/c1-2-7-31(10-12-3-5-14(25)6-4-12)11-17-19(21(26,27)28)30-20(32-17)29-18-15(23)8-13(22)9-16(18)24/h3-6,8-9H,2,7,10-11H2,1H3,(H,29,30)
InChIKeyMHVZXSDEYRUEFS-UHFFFAOYSA-N
XLogP8.42
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.81
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-fluorophenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The IUPAC name of 5-[[(4-fluorophenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 10119101) is 5-[[(4-fluorophenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[[(4-fluorophenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-[[(4-fluorophenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine is CCCN(Cc1ccc(F)cc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F.
What is the InChIKey of 5-[[(4-fluorophenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The InChIKey is MHVZXSDEYRUEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3F4N3S/c1-2-7-31(10-12-3-5-14(25)6-4-12)11-17-19(21(26,27)28)30-20(32-17)29-18-15(23)8-13(22)9-16(18)24/h3-6,8-9H,2,7,10-11H2,1H3,(H,29,30).
What are the key properties of 5-[[(4-fluorophenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
5-[[(4-fluorophenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 526.81 g/mol, XLogP of 8.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-fluorophenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 10119101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).