N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine

C26H21F6N3O2S — CID 73353559

IUPACN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(-c2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C26H21F6N3O2S/c1-24(2,3)17-7-4-5-9-19(17)36-22-18(8-6-14-33-22)34-23-35-21(25(27,28)29)20(38-23)15-10-12-16(13-11-15)37-26(30,31)32/h4-14H,1-3H3,(H,34,35)
InChIKeyPJQAVAOCYJGQHU-UHFFFAOYSA-N
MW553.53 g/mol
LogP8.96
Rot. Bonds6

About N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine

N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 73353559) has the molecular formula C26H21F6N3O2S and a molecular weight of 553.53 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
PubChem CID73353559
Molecular FormulaC26H21F6N3O2S
Molecular Weight553.53 g/mol
Exact Mass553.13
IUPAC NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(-c2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C26H21F6N3O2S/c1-24(2,3)17-7-4-5-9-19(17)36-22-18(8-6-14-33-22)34-23-35-21(25(27,28)29)20(38-23)15-10-12-16(13-11-15)37-26(30,31)32/h4-14H,1-3H3,(H,34,35)
InChIKeyPJQAVAOCYJGQHU-UHFFFAOYSA-N
XLogP8.96
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 73353559) is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(-c2ccc(OC(F)(F)F)cc2)s1.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The InChIKey is PJQAVAOCYJGQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N3O2S/c1-24(2,3)17-7-4-5-9-19(17)36-22-18(8-6-14-33-22)34-23-35-21(25(27,28)29)20(38-23)15-10-12-16(13-11-15)37-26(30,31)32/h4-14H,1-3H3,(H,34,35).
What are the key properties of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 553.53 g/mol, XLogP of 8.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 73353559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).