1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-[4-(trifluoromethyl)phenyl]urea

C26H23F3N4O2S — CID 88948699

IUPAC1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)c1nc(-c2ccncc2)c(-c2cccc(N(O)C(=O)Nc3ccc(C(F)(F)F)cc3)c2)s1
InChIInChI=1S/C26H23F3N4O2S/c1-25(2,3)23-32-21(16-11-13-30-14-12-16)22(36-23)17-5-4-6-20(15-17)33(35)24(34)31-19-9-7-18(8-10-19)26(27,28)29/h4-15,35H,1-3H3,(H,31,34)
InChIKeyBNMFQOZQPCSMJG-UHFFFAOYSA-N
MW512.56 g/mol
LogP7.62
Rot. Bonds4

About 1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-[4-(trifluoromethyl)phenyl]urea

1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 88948699) has the molecular formula C26H23F3N4O2S and a molecular weight of 512.56 g/mol. Its IUPAC name is 1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID88948699
Molecular FormulaC26H23F3N4O2S
Molecular Weight512.56 g/mol
Exact Mass512.15
IUPAC Name1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)c1nc(-c2ccncc2)c(-c2cccc(N(O)C(=O)Nc3ccc(C(F)(F)F)cc3)c2)s1
InChIInChI=1S/C26H23F3N4O2S/c1-25(2,3)23-32-21(16-11-13-30-14-12-16)22(36-23)17-5-4-6-20(15-17)33(35)24(34)31-19-9-7-18(8-10-19)26(27,28)29/h4-15,35H,1-3H3,(H,31,34)
InChIKeyBNMFQOZQPCSMJG-UHFFFAOYSA-N
XLogP7.62
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-[4-(trifluoromethyl)phenyl]urea (CID 88948699) is 1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-[4-(trifluoromethyl)phenyl]urea is CC(C)(C)c1nc(-c2ccncc2)c(-c2cccc(N(O)C(=O)Nc3ccc(C(F)(F)F)cc3)c2)s1.
What is the InChIKey of 1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is BNMFQOZQPCSMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O2S/c1-25(2,3)23-32-21(16-11-13-30-14-12-16)22(36-23)17-5-4-6-20(15-17)33(35)24(34)31-19-9-7-18(8-10-19)26(27,28)29/h4-15,35H,1-3H3,(H,31,34).
What are the key properties of 1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 512.56 g/mol, XLogP of 7.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 88948699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).