2-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]phenol

C25H22F3N3O2S — CID 59128945

IUPAC2-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]phenol
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(-c2ccccc2O)s1
InChIInChI=1S/C25H22F3N3O2S/c1-24(2,3)16-10-5-7-13-19(16)33-22-17(11-8-14-29-22)30-23-31-21(25(26,27)28)20(34-23)15-9-4-6-12-18(15)32/h4-14,32H,1-3H3,(H,30,31)
InChIKeyVCIBBTYXCNQYLH-UHFFFAOYSA-N
MW485.53 g/mol
LogP7.76
Rot. Bonds5

About 2-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]phenol

2-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]phenol (PubChem CID 59128945) has the molecular formula C25H22F3N3O2S and a molecular weight of 485.53 g/mol. Its IUPAC name is 2-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]phenol.

Molecular Properties

Compound Name2-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]phenol
PubChem CID59128945
Molecular FormulaC25H22F3N3O2S
Molecular Weight485.53 g/mol
Exact Mass485.14
IUPAC Name2-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]phenol
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(-c2ccccc2O)s1
InChIInChI=1S/C25H22F3N3O2S/c1-24(2,3)16-10-5-7-13-19(16)33-22-17(11-8-14-29-22)30-23-31-21(25(26,27)28)20(34-23)15-9-4-6-12-18(15)32/h4-14,32H,1-3H3,(H,30,31)
InChIKeyVCIBBTYXCNQYLH-UHFFFAOYSA-N
XLogP7.76
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.53
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]phenol?
The IUPAC name of 2-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]phenol (CID 59128945) is 2-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]phenol.
What is the SMILES notation for 2-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]phenol?
The canonical SMILES for 2-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]phenol is CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(-c2ccccc2O)s1.
What is the InChIKey of 2-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]phenol?
The InChIKey is VCIBBTYXCNQYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2S/c1-24(2,3)16-10-5-7-13-19(16)33-22-17(11-8-14-29-22)30-23-31-21(25(26,27)28)20(34-23)15-9-4-6-12-18(15)32/h4-14,32H,1-3H3,(H,30,31).
What are the key properties of 2-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]phenol?
2-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]phenol has a molecular weight of 485.53 g/mol, XLogP of 7.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]phenol is sourced from PubChem (CID 59128945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).