N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide

C24H20F3N3OS — CID 2498860

IUPACN-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide
SMILESCc1cc(-c2csc(NC(=O)c3ccccc3C(F)(F)F)n2)c(C)n1Cc1ccccc1
InChIInChI=1S/C24H20F3N3OS/c1-15-12-19(16(2)30(15)13-17-8-4-3-5-9-17)21-14-32-23(28-21)29-22(31)18-10-6-7-11-20(18)24(25,26)27/h3-12,14H,13H2,1-2H3,(H,28,29,31)
InChIKeyWYRBVWASPSJRPO-UHFFFAOYSA-N
MW455.51 g/mol
LogP6.55
Rot. Bonds5

About N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide

N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 2498860) has the molecular formula C24H20F3N3OS and a molecular weight of 455.51 g/mol. Its IUPAC name is N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID2498860
Molecular FormulaC24H20F3N3OS
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC NameN-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide
SMILESCc1cc(-c2csc(NC(=O)c3ccccc3C(F)(F)F)n2)c(C)n1Cc1ccccc1
InChIInChI=1S/C24H20F3N3OS/c1-15-12-19(16(2)30(15)13-17-8-4-3-5-9-17)21-14-32-23(28-21)29-22(31)18-10-6-7-11-20(18)24(25,26)27/h3-12,14H,13H2,1-2H3,(H,28,29,31)
InChIKeyWYRBVWASPSJRPO-UHFFFAOYSA-N
XLogP6.55
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide (CID 2498860) is N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide is Cc1cc(-c2csc(NC(=O)c3ccccc3C(F)(F)F)n2)c(C)n1Cc1ccccc1.
What is the InChIKey of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is WYRBVWASPSJRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3OS/c1-15-12-19(16(2)30(15)13-17-8-4-3-5-9-17)21-14-32-23(28-21)29-22(31)18-10-6-7-11-20(18)24(25,26)27/h3-12,14H,13H2,1-2H3,(H,28,29,31).
What are the key properties of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide?
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 455.51 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 2498860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).