3-methyl-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]imidazole-4-carboxamide

C25H18F3N5O — CID 44530857

IUPAC3-methyl-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]imidazole-4-carboxamide
SMILESCn1cncc1C(=O)Nc1cccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)c1
InChIInChI=1S/C25H18F3N5O/c1-33-14-29-13-22(33)24(34)30-19-4-2-3-17(11-19)15-5-7-16(8-6-15)23-31-20-10-9-18(25(26,27)28)12-21(20)32-23/h2-14H,1H3,(H,30,34)(H,31,32)
InChIKeyYQBHDQSSYYZCBR-UHFFFAOYSA-N
MW461.45 g/mol
LogP5.90
Rot. Bonds4

About 3-methyl-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]imidazole-4-carboxamide

3-methyl-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]imidazole-4-carboxamide (PubChem CID 44530857) has the molecular formula C25H18F3N5O and a molecular weight of 461.45 g/mol. Its IUPAC name is 3-methyl-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]imidazole-4-carboxamide
PubChem CID44530857
Molecular FormulaC25H18F3N5O
Molecular Weight461.45 g/mol
Exact Mass461.15
IUPAC Name3-methyl-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]imidazole-4-carboxamide
SMILESCn1cncc1C(=O)Nc1cccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)c1
InChIInChI=1S/C25H18F3N5O/c1-33-14-29-13-22(33)24(34)30-19-4-2-3-17(11-19)15-5-7-16(8-6-15)23-31-20-10-9-18(25(26,27)28)12-21(20)32-23/h2-14H,1H3,(H,30,34)(H,31,32)
InChIKeyYQBHDQSSYYZCBR-UHFFFAOYSA-N
XLogP5.90
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.45
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Psb-KD107
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N-[5-({[(3-Fluorophenyl)carbamoyl]amino}methyl)-2-Methylphenyl]imidazo[1,2-A]pyridine-3-Carboxamide
CID 86764579
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3,3,3-trifluoro-1-[4-[[2-[[6-(2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
CID 129245623
1-[4-[[2-[[6-[2-(dimethylamino)pyridin-4-yl]-1H-benzimidazol-2-yl]amino]pyridin-4-yl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 137479140
Irtemazole
CID 71330
2-(4-pyridine-3-ylphenyl)-1H-benzimidazole-4-carboxamide
CID 44541920
2-(4-(Pyridin-4-yl)phenyl)-1H-benzimidazole-4-carboxamide
CID 44542066
N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]imidazole-4-carboxamide?
The IUPAC name of 3-methyl-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]imidazole-4-carboxamide (CID 44530857) is 3-methyl-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-methyl-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]imidazole-4-carboxamide?
The canonical SMILES for 3-methyl-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]imidazole-4-carboxamide is Cn1cncc1C(=O)Nc1cccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)c1.
What is the InChIKey of 3-methyl-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]imidazole-4-carboxamide?
The InChIKey is YQBHDQSSYYZCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O/c1-33-14-29-13-22(33)24(34)30-19-4-2-3-17(11-19)15-5-7-16(8-6-15)23-31-20-10-9-18(25(26,27)28)12-21(20)32-23/h2-14H,1H3,(H,30,34)(H,31,32).
What are the key properties of 3-methyl-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]imidazole-4-carboxamide?
3-methyl-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]imidazole-4-carboxamide has a molecular weight of 461.45 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 44530857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).