N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C26H27F3N4O2 — CID 154069981

IUPACN-[1-[(3R)-1-but-2-enoylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cccc(C)c32)C1
InChIInChI=1S/C26H27F3N4O2/c1-3-8-22(34)32-14-5-4-12-20(16-32)33-23-17(2)9-6-13-21(23)30-25(33)31-24(35)18-10-7-11-19(15-18)26(27,28)29/h3,6-11,13,15,20H,4-5,12,14,16H2,1-2H3,(H,30,31,35)/t20-/m1/s1
InChIKeyRASLADSOFKKIEV-HXUWFJFHSA-N
MW484.52 g/mol
LogP5.75
Rot. Bonds4

About N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 154069981) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[(3R)-1-but-2-enoylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID154069981
Molecular FormulaC26H27F3N4O2
Molecular Weight484.52 g/mol
Exact Mass484.21
IUPAC NameN-[1-[(3R)-1-but-2-enoylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cccc(C)c32)C1
InChIInChI=1S/C26H27F3N4O2/c1-3-8-22(34)32-14-5-4-12-20(16-32)33-23-17(2)9-6-13-21(23)30-25(33)31-24(35)18-10-7-11-19(15-18)26(27,28)29/h3,6-11,13,15,20H,4-5,12,14,16H2,1-2H3,(H,30,31,35)/t20-/m1/s1
InChIKeyRASLADSOFKKIEV-HXUWFJFHSA-N
XLogP5.75
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118223719
N-[1-[(3R)-1-ethenylsulfonylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118223802
N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]benzamide
CID 123539475
6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylic acid
CID 154464991
N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methylpyridazine-4-carboxamide
CID 118224030
N-[7-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]benzamide
CID 118223783
N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[5-methyl-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118396001
2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)pyridine-4-carboxamide
CID 118223861
2-(difluoromethoxy)-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-4-carboxamide
CID 118224020
N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
CID 72703988
N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-5-pyrrol-1-ylpyridine-3-carboxamide
CID 118223658
N-[7-chloro-1-[1-[4-(methylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
CID 123726005

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 154069981) is N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide is CC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cccc(C)c32)C1.
What is the InChIKey of N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is RASLADSOFKKIEV-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H27F3N4O2/c1-3-8-22(34)32-14-5-4-12-20(16-32)33-23-17(2)9-6-13-21(23)30-25(33)31-24(35)18-10-7-11-19(15-18)26(27,28)29/h3,6-11,13,15,20H,4-5,12,14,16H2,1-2H3,(H,30,31,35)/t20-/m1/s1.
What are the key properties of N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 484.52 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 154069981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).