N-[2-(1-methylimidazol-4-yl)ethyl]-3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide

C27H22F3N5O — CID 44524102

IUPACN-[2-(1-methylimidazol-4-yl)ethyl]-3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide
SMILESCn1cnc(CCNC(=O)c2cccc(-c3cccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3)c2)c1
InChIInChI=1S/C27H22F3N5O/c1-35-15-22(32-16-35)10-11-31-26(36)20-7-3-5-18(13-20)17-4-2-6-19(12-17)25-33-23-9-8-21(27(28,29)30)14-24(23)34-25/h2-9,12-16H,10-11H2,1H3,(H,31,36)(H,33,34)
InChIKeyDWGZSNFDYVAERO-UHFFFAOYSA-N
MW489.50 g/mol
LogP5.62
Rot. Bonds6

About N-[2-(1-methylimidazol-4-yl)ethyl]-3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide

N-[2-(1-methylimidazol-4-yl)ethyl]-3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide (PubChem CID 44524102) has the molecular formula C27H22F3N5O and a molecular weight of 489.50 g/mol. Its IUPAC name is N-[2-(1-methylimidazol-4-yl)ethyl]-3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-(1-methylimidazol-4-yl)ethyl]-3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide
PubChem CID44524102
Molecular FormulaC27H22F3N5O
Molecular Weight489.50 g/mol
Exact Mass489.18
IUPAC NameN-[2-(1-methylimidazol-4-yl)ethyl]-3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide
SMILESCn1cnc(CCNC(=O)c2cccc(-c3cccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3)c2)c1
InChIInChI=1S/C27H22F3N5O/c1-35-15-22(32-16-35)10-11-31-26(36)20-7-3-5-18(13-20)17-4-2-6-19(12-17)25-33-23-9-8-21(27(28,29)30)14-24(23)34-25/h2-9,12-16H,10-11H2,1H3,(H,31,36)(H,33,34)
InChIKeyDWGZSNFDYVAERO-UHFFFAOYSA-N
XLogP5.62
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylimidazol-4-yl)ethyl]-3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide?
The IUPAC name of N-[2-(1-methylimidazol-4-yl)ethyl]-3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide (CID 44524102) is N-[2-(1-methylimidazol-4-yl)ethyl]-3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide.
What is the SMILES notation for N-[2-(1-methylimidazol-4-yl)ethyl]-3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide?
The canonical SMILES for N-[2-(1-methylimidazol-4-yl)ethyl]-3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide is Cn1cnc(CCNC(=O)c2cccc(-c3cccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3)c2)c1.
What is the InChIKey of N-[2-(1-methylimidazol-4-yl)ethyl]-3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide?
The InChIKey is DWGZSNFDYVAERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O/c1-35-15-22(32-16-35)10-11-31-26(36)20-7-3-5-18(13-20)17-4-2-6-19(12-17)25-33-23-9-8-21(27(28,29)30)14-24(23)34-25/h2-9,12-16H,10-11H2,1H3,(H,31,36)(H,33,34).
What are the key properties of N-[2-(1-methylimidazol-4-yl)ethyl]-3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide?
N-[2-(1-methylimidazol-4-yl)ethyl]-3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide has a molecular weight of 489.50 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylimidazol-4-yl)ethyl]-3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide is sourced from PubChem (CID 44524102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).