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

C25H21F4N3OS — CID 59129057

IUPACN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(-c2ccccc2F)s1
InChIInChI=1S/C25H21F4N3OS/c1-24(2,3)16-10-5-7-13-19(16)33-22-18(12-8-14-30-22)31-23-32-21(25(27,28)29)20(34-23)15-9-4-6-11-17(15)26/h4-14H,1-3H3,(H,31,32)
InChIKeyOIULJASWIDBWMH-UHFFFAOYSA-N
MW487.52 g/mol
LogP8.20
Rot. Bonds5

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

N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 59129057) has the molecular formula C25H21F4N3OS and a molecular weight of 487.52 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
PubChem CID59129057
Molecular FormulaC25H21F4N3OS
Molecular Weight487.52 g/mol
Exact Mass487.13
IUPAC NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(-c2ccccc2F)s1
InChIInChI=1S/C25H21F4N3OS/c1-24(2,3)16-10-5-7-13-19(16)33-22-18(12-8-14-30-22)31-23-32-21(25(27,28)29)20(34-23)15-9-4-6-11-17(15)26/h4-14H,1-3H3,(H,31,32)
InChIKeyOIULJASWIDBWMH-UHFFFAOYSA-N
XLogP8.20
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 59129057) is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine is CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(-c2ccccc2F)s1.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The InChIKey is OIULJASWIDBWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3OS/c1-24(2,3)16-10-5-7-13-19(16)33-22-18(12-8-14-30-22)31-23-32-21(25(27,28)29)20(34-23)15-9-4-6-11-17(15)26/h4-14H,1-3H3,(H,31,32).
What are the key properties of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 487.52 g/mol, XLogP of 8.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 59129057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).