N-[2-(1-methylimidazol-4-yl)ethyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide

C25H20F3N5OS — CID 44524106

IUPACN-[2-(1-methylimidazol-4-yl)ethyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide
SMILESCn1cnc(CCNC(=O)c2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)s3)cc2)c1
InChIInChI=1S/C25H20F3N5OS/c1-33-13-18(30-14-33)10-11-29-24(34)16-4-2-15(3-5-16)21-8-9-22(35-21)23-31-19-7-6-17(25(26,27)28)12-20(19)32-23/h2-9,12-14H,10-11H2,1H3,(H,29,34)(H,31,32)
InChIKeyJTGVOTQANFTSKH-UHFFFAOYSA-N
MW495.53 g/mol
LogP5.68
Rot. Bonds6

About N-[2-(1-methylimidazol-4-yl)ethyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide

N-[2-(1-methylimidazol-4-yl)ethyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide (PubChem CID 44524106) has the molecular formula C25H20F3N5OS and a molecular weight of 495.53 g/mol. Its IUPAC name is N-[2-(1-methylimidazol-4-yl)ethyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[2-(1-methylimidazol-4-yl)ethyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide
PubChem CID44524106
Molecular FormulaC25H20F3N5OS
Molecular Weight495.53 g/mol
Exact Mass495.13
IUPAC NameN-[2-(1-methylimidazol-4-yl)ethyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide
SMILESCn1cnc(CCNC(=O)c2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)s3)cc2)c1
InChIInChI=1S/C25H20F3N5OS/c1-33-13-18(30-14-33)10-11-29-24(34)16-4-2-15(3-5-16)21-8-9-22(35-21)23-31-19-7-6-17(25(26,27)28)12-20(19)32-23/h2-9,12-14H,10-11H2,1H3,(H,29,34)(H,31,32)
InChIKeyJTGVOTQANFTSKH-UHFFFAOYSA-N
XLogP5.68
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylimidazol-4-yl)ethyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide?
The IUPAC name of N-[2-(1-methylimidazol-4-yl)ethyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide (CID 44524106) is N-[2-(1-methylimidazol-4-yl)ethyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide.
What is the SMILES notation for N-[2-(1-methylimidazol-4-yl)ethyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide?
The canonical SMILES for N-[2-(1-methylimidazol-4-yl)ethyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide is Cn1cnc(CCNC(=O)c2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)s3)cc2)c1.
What is the InChIKey of N-[2-(1-methylimidazol-4-yl)ethyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide?
The InChIKey is JTGVOTQANFTSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5OS/c1-33-13-18(30-14-33)10-11-29-24(34)16-4-2-15(3-5-16)21-8-9-22(35-21)23-31-19-7-6-17(25(26,27)28)12-20(19)32-23/h2-9,12-14H,10-11H2,1H3,(H,29,34)(H,31,32).
What are the key properties of N-[2-(1-methylimidazol-4-yl)ethyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide?
N-[2-(1-methylimidazol-4-yl)ethyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide has a molecular weight of 495.53 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylimidazol-4-yl)ethyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide is sourced from PubChem (CID 44524106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).