N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C28H22F3N7O2S — CID 25070901

IUPACN-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(c1ccccc1)c1ccc2nc(NC(=O)c3csc(C4CCN(c5cc(C(F)(F)F)ncn5)CC4)n3)[nH]c2c1
InChIInChI=1S/C28H22F3N7O2S/c29-28(30,31)22-13-23(33-15-32-22)38-10-8-17(9-11-38)26-34-21(14-41-26)25(40)37-27-35-19-7-6-18(12-20(19)36-27)24(39)16-4-2-1-3-5-16/h1-7,12-15,17H,8-11H2,(H2,35,36,37,40)
InChIKeyPDVQSOFPLYCJIF-UHFFFAOYSA-N
MW577.59 g/mol
LogP5.70
Rot. Bonds6

About N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 25070901) has the molecular formula C28H22F3N7O2S and a molecular weight of 577.59 g/mol. Its IUPAC name is N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID25070901
Molecular FormulaC28H22F3N7O2S
Molecular Weight577.59 g/mol
Exact Mass577.15
IUPAC NameN-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(c1ccccc1)c1ccc2nc(NC(=O)c3csc(C4CCN(c5cc(C(F)(F)F)ncn5)CC4)n3)[nH]c2c1
InChIInChI=1S/C28H22F3N7O2S/c29-28(30,31)22-13-23(33-15-32-22)38-10-8-17(9-11-38)26-34-21(14-41-26)25(40)37-27-35-19-7-6-18(12-20(19)36-27)24(39)16-4-2-1-3-5-16/h1-7,12-15,17H,8-11H2,(H2,35,36,37,40)
InChIKeyPDVQSOFPLYCJIF-UHFFFAOYSA-N
XLogP5.70
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.59
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 25070901) is N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is O=C(c1ccccc1)c1ccc2nc(NC(=O)c3csc(C4CCN(c5cc(C(F)(F)F)ncn5)CC4)n3)[nH]c2c1.
What is the InChIKey of N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is PDVQSOFPLYCJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O2S/c29-28(30,31)22-13-23(33-15-32-22)38-10-8-17(9-11-38)26-34-21(14-41-26)25(40)37-27-35-19-7-6-18(12-20(19)36-27)24(39)16-4-2-1-3-5-16/h1-7,12-15,17H,8-11H2,(H2,35,36,37,40).
What are the key properties of N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 577.59 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 25070901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).