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

C26H19F3N6OS — CID 54585892

IUPACN-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3cccc(Nc4nc(-c5cccnc5)cs4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C26H19F3N6OS/c1-16-13-35(15-31-16)22-10-19(26(27,28)29)9-21(11-22)32-24(36)17-4-2-6-20(8-17)33-25-34-23(14-37-25)18-5-3-7-30-12-18/h2-15H,1H3,(H,32,36)(H,33,34)
InChIKeySQUMGCBLKYHKTJ-UHFFFAOYSA-N
MW520.54 g/mol
LogP6.71
Rot. Bonds6

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

N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (PubChem CID 54585892) has the molecular formula C26H19F3N6OS and a molecular weight of 520.54 g/mol. Its IUPAC name is N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
PubChem CID54585892
Molecular FormulaC26H19F3N6OS
Molecular Weight520.54 g/mol
Exact Mass520.13
IUPAC NameN-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3cccc(Nc4nc(-c5cccnc5)cs4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C26H19F3N6OS/c1-16-13-35(15-31-16)22-10-19(26(27,28)29)9-21(11-22)32-24(36)17-4-2-6-20(8-17)33-25-34-23(14-37-25)18-5-3-7-30-12-18/h2-15H,1H3,(H,32,36)(H,33,34)
InChIKeySQUMGCBLKYHKTJ-UHFFFAOYSA-N
XLogP6.71
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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 N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (CID 54585892) is 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 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 N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is Cc1cn(-c2cc(NC(=O)c3cccc(Nc4nc(-c5cccnc5)cs4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The InChIKey is SQUMGCBLKYHKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6OS/c1-16-13-35(15-31-16)22-10-19(26(27,28)29)9-21(11-22)32-24(36)17-4-2-6-20(8-17)33-25-34-23(14-37-25)18-5-3-7-30-12-18/h2-15H,1H3,(H,32,36)(H,33,34).
What are the key properties of N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
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 520.54 g/mol, XLogP of 6.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 54585892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).