3-(4-fluorophenyl)-2-methyl-N-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenyl]benzimidazole-5-carboxamide

C25H22FN3O3 — CID 70964298

IUPAC3-(4-fluorophenyl)-2-methyl-N-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenyl]benzimidazole-5-carboxamide
SMILESCc1nc2ccc(C(=O)Nc3ccc(CC4OC(C)O4)cc3)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C25H22FN3O3/c1-15-27-22-12-5-18(14-23(22)29(15)21-10-6-19(26)7-11-21)25(30)28-20-8-3-17(4-9-20)13-24-31-16(2)32-24/h3-12,14,16,24H,13H2,1-2H3,(H,28,30)
InChIKeyQFRJCTOVXJJAHW-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.99
Rot. Bonds5

About 3-(4-fluorophenyl)-2-methyl-N-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenyl]benzimidazole-5-carboxamide

3-(4-fluorophenyl)-2-methyl-N-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenyl]benzimidazole-5-carboxamide (PubChem CID 70964298) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-methyl-N-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-methyl-N-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenyl]benzimidazole-5-carboxamide
PubChem CID70964298
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name3-(4-fluorophenyl)-2-methyl-N-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenyl]benzimidazole-5-carboxamide
SMILESCc1nc2ccc(C(=O)Nc3ccc(CC4OC(C)O4)cc3)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C25H22FN3O3/c1-15-27-22-12-5-18(14-23(22)29(15)21-10-6-19(26)7-11-21)25(30)28-20-8-3-17(4-9-20)13-24-31-16(2)32-24/h3-12,14,16,24H,13H2,1-2H3,(H,28,30)
InChIKeyQFRJCTOVXJJAHW-UHFFFAOYSA-N
XLogP4.99
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluorophenyl)-N-[4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]phenyl]-2-methylbenzimidazole-5-carboxamide
CID 143868930
3-(4-fluorophenyl)-N-[4-(indazol-2-ylmethyl)phenyl]-2-methylbenzimidazole-5-carboxamide
CID 70964233
N-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide
CID 70964325
N-[[4-(diethylcarbamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide
CID 143868988
N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide
CID 70964039
ethyl 5-[[3-(4-fluorophenyl)-2-methylbenzimidazole-5-carbonyl]amino]-2-[(6-methyl-3-pyridinyl)oxy]benzoate
CID 70964135
2-methyl-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-phenylbenzimidazole-5-carboxamide
CID 56512878
[6-[[4-(diethylcarbamoyl)phenyl]carbamoyl]-1-(4-fluorophenyl)benzimidazol-2-yl]methyl acetate
CID 143868854
N-(4-fluorophenyl)-3-methylbenzimidazole-5-carboxamide
CID 110469160
N-[2-[2-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]ethyl]phenyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide
CID 70964133
N-ethyl-4-(5-fluoro-2-methylbenzimidazol-1-yl)benzamide
CID 58284883
2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylbenzimidazole-5-carboxamide
CID 40718348

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-methyl-N-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenyl]benzimidazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-2-methyl-N-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenyl]benzimidazole-5-carboxamide (CID 70964298) is 3-(4-fluorophenyl)-2-methyl-N-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-2-methyl-N-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenyl]benzimidazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-2-methyl-N-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenyl]benzimidazole-5-carboxamide is Cc1nc2ccc(C(=O)Nc3ccc(CC4OC(C)O4)cc3)cc2n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-methyl-N-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenyl]benzimidazole-5-carboxamide?
The InChIKey is QFRJCTOVXJJAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-15-27-22-12-5-18(14-23(22)29(15)21-10-6-19(26)7-11-21)25(30)28-20-8-3-17(4-9-20)13-24-31-16(2)32-24/h3-12,14,16,24H,13H2,1-2H3,(H,28,30).
What are the key properties of 3-(4-fluorophenyl)-2-methyl-N-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenyl]benzimidazole-5-carboxamide?
3-(4-fluorophenyl)-2-methyl-N-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenyl]benzimidazole-5-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-methyl-N-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 70964298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).