4-ethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

C28H23F3N6OS — CID 54581006

IUPAC4-ethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCCc1ccc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C28H23F3N6OS/c1-3-18-6-7-19(9-24(18)35-27-36-25(15-39-27)20-5-4-8-32-13-20)26(38)34-22-10-21(28(29,30)31)11-23(12-22)37-14-17(2)33-16-37/h4-16H,3H2,1-2H3,(H,34,38)(H,35,36)
InChIKeyRCKUTXYPADMBLF-UHFFFAOYSA-N
MW548.59 g/mol
LogP7.28
Rot. Bonds7

About 4-ethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

4-ethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (PubChem CID 54581006) has the molecular formula C28H23F3N6OS and a molecular weight of 548.59 g/mol. Its IUPAC name is 4-ethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.

Molecular Properties

Compound Name4-ethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
PubChem CID54581006
Molecular FormulaC28H23F3N6OS
Molecular Weight548.59 g/mol
Exact Mass548.16
IUPAC Name4-ethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCCc1ccc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C28H23F3N6OS/c1-3-18-6-7-19(9-24(18)35-27-36-25(15-39-27)20-5-4-8-32-13-20)26(38)34-22-10-21(28(29,30)31)11-23(12-22)37-14-17(2)33-16-37/h4-16H,3H2,1-2H3,(H,34,38)(H,35,36)
InChIKeyRCKUTXYPADMBLF-UHFFFAOYSA-N
XLogP7.28
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The IUPAC name of 4-ethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (CID 54581006) is 4-ethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.
What is the SMILES notation for 4-ethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The canonical SMILES for 4-ethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is CCc1ccc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of 4-ethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The InChIKey is RCKUTXYPADMBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6OS/c1-3-18-6-7-19(9-24(18)35-27-36-25(15-39-27)20-5-4-8-32-13-20)26(38)34-22-10-21(28(29,30)31)11-23(12-22)37-14-17(2)33-16-37/h4-16H,3H2,1-2H3,(H,34,38)(H,35,36).
What are the key properties of 4-ethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
4-ethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide has a molecular weight of 548.59 g/mol, XLogP of 7.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 54581006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).