2-[3-fluoro-4-[3-methyl-4-(3-methylfuran-2-carbonyl)piperazine-1-carbonyl]phenyl]-1H-benzimidazole-4-carboxamide

C26H24FN5O4 — CID 177376742

IUPAC2-[3-fluoro-4-[3-methyl-4-(3-methylfuran-2-carbonyl)piperazine-1-carbonyl]phenyl]-1H-benzimidazole-4-carboxamide
SMILESCc1ccoc1C(=O)N1CCN(C(=O)c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2F)CC1C
InChIInChI=1S/C26H24FN5O4/c1-14-8-11-36-22(14)26(35)32-10-9-31(13-15(32)2)25(34)17-7-6-16(12-19(17)27)24-29-20-5-3-4-18(23(28)33)21(20)30-24/h3-8,11-12,15H,9-10,13H2,1-2H3,(H2,28,33)(H,29,30)
InChIKeyYGMNJMCOSLZKRR-UHFFFAOYSA-N
MW489.51 g/mol
LogP3.36
Rot. Bonds4

About 2-[3-fluoro-4-[3-methyl-4-(3-methylfuran-2-carbonyl)piperazine-1-carbonyl]phenyl]-1H-benzimidazole-4-carboxamide

2-[3-fluoro-4-[3-methyl-4-(3-methylfuran-2-carbonyl)piperazine-1-carbonyl]phenyl]-1H-benzimidazole-4-carboxamide (PubChem CID 177376742) has the molecular formula C26H24FN5O4 and a molecular weight of 489.51 g/mol. Its IUPAC name is 2-[3-fluoro-4-[3-methyl-4-(3-methylfuran-2-carbonyl)piperazine-1-carbonyl]phenyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[3-fluoro-4-[3-methyl-4-(3-methylfuran-2-carbonyl)piperazine-1-carbonyl]phenyl]-1H-benzimidazole-4-carboxamide
PubChem CID177376742
Molecular FormulaC26H24FN5O4
Molecular Weight489.51 g/mol
Exact Mass489.18
IUPAC Name2-[3-fluoro-4-[3-methyl-4-(3-methylfuran-2-carbonyl)piperazine-1-carbonyl]phenyl]-1H-benzimidazole-4-carboxamide
SMILESCc1ccoc1C(=O)N1CCN(C(=O)c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2F)CC1C
InChIInChI=1S/C26H24FN5O4/c1-14-8-11-36-22(14)26(35)32-10-9-31(13-15(32)2)25(34)17-7-6-16(12-19(17)27)24-29-20-5-3-4-18(23(28)33)21(20)30-24/h3-8,11-12,15H,9-10,13H2,1-2H3,(H2,28,33)(H,29,30)
InChIKeyYGMNJMCOSLZKRR-UHFFFAOYSA-N
XLogP3.36
TPSA125.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[3-methyl-4-(3-methylfuran-2-carbonyl)piperazine-1-carbonyl]phenyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[3-fluoro-4-[3-methyl-4-(3-methylfuran-2-carbonyl)piperazine-1-carbonyl]phenyl]-1H-benzimidazole-4-carboxamide (CID 177376742) is 2-[3-fluoro-4-[3-methyl-4-(3-methylfuran-2-carbonyl)piperazine-1-carbonyl]phenyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[3-fluoro-4-[3-methyl-4-(3-methylfuran-2-carbonyl)piperazine-1-carbonyl]phenyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[3-fluoro-4-[3-methyl-4-(3-methylfuran-2-carbonyl)piperazine-1-carbonyl]phenyl]-1H-benzimidazole-4-carboxamide is Cc1ccoc1C(=O)N1CCN(C(=O)c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2F)CC1C.
What is the InChIKey of 2-[3-fluoro-4-[3-methyl-4-(3-methylfuran-2-carbonyl)piperazine-1-carbonyl]phenyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is YGMNJMCOSLZKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O4/c1-14-8-11-36-22(14)26(35)32-10-9-31(13-15(32)2)25(34)17-7-6-16(12-19(17)27)24-29-20-5-3-4-18(23(28)33)21(20)30-24/h3-8,11-12,15H,9-10,13H2,1-2H3,(H2,28,33)(H,29,30).
What are the key properties of 2-[3-fluoro-4-[3-methyl-4-(3-methylfuran-2-carbonyl)piperazine-1-carbonyl]phenyl]-1H-benzimidazole-4-carboxamide?
2-[3-fluoro-4-[3-methyl-4-(3-methylfuran-2-carbonyl)piperazine-1-carbonyl]phenyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 489.51 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[3-methyl-4-(3-methylfuran-2-carbonyl)piperazine-1-carbonyl]phenyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 177376742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).