N-[4-[[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]amino]-4-oxobutyl]cyclopropanecarboxamide

C21H20F2N4O2 — CID 47066061

IUPACN-[4-[[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]amino]-4-oxobutyl]cyclopropanecarboxamide
SMILESO=C(CCCNC(=O)C1CC1)Nc1ccc2nc(-c3cc(F)ccc3F)[nH]c2c1
InChIInChI=1S/C21H20F2N4O2/c22-13-5-7-16(23)15(10-13)20-26-17-8-6-14(11-18(17)27-20)25-19(28)2-1-9-24-21(29)12-3-4-12/h5-8,10-12H,1-4,9H2,(H,24,29)(H,25,28)(H,26,27)
InChIKeyASKPTKMNEQXEFM-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.75
Rot. Bonds7

About N-[4-[[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]amino]-4-oxobutyl]cyclopropanecarboxamide

N-[4-[[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]amino]-4-oxobutyl]cyclopropanecarboxamide (PubChem CID 47066061) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is N-[4-[[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]amino]-4-oxobutyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]amino]-4-oxobutyl]cyclopropanecarboxamide
PubChem CID47066061
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC NameN-[4-[[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]amino]-4-oxobutyl]cyclopropanecarboxamide
SMILESO=C(CCCNC(=O)C1CC1)Nc1ccc2nc(-c3cc(F)ccc3F)[nH]c2c1
InChIInChI=1S/C21H20F2N4O2/c22-13-5-7-16(23)15(10-13)20-26-17-8-6-14(11-18(17)27-20)25-19(28)2-1-9-24-21(29)12-3-4-12/h5-8,10-12H,1-4,9H2,(H,24,29)(H,25,28)(H,26,27)
InChIKeyASKPTKMNEQXEFM-UHFFFAOYSA-N
XLogP3.75
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]oxolane-2-carboxamide
CID 47066052
N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 55933919
N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]pyridine-4-carboxamide
CID 47066056
(4S)-N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 51967169
N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 55933918
N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 52711183
N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-1-(furan-2-carbonyl)piperidine-2-carboxamide
CID 55993006
N-[4-(3-chloroanilino)-4-oxobutyl]cyclopropanecarboxamide
CID 39887824
4,4-difluoro-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclohexane-1-carboxamide
CID 146084625
N-[2-[2-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]acetamide
CID 10000153
2-(2,5-difluorophenyl)-3H-benzimidazol-5-ol
CID 81432602
N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-1-methyl-2-oxopyridine-4-carboxamide
CID 55933923

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]amino]-4-oxobutyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]amino]-4-oxobutyl]cyclopropanecarboxamide (CID 47066061) is N-[4-[[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]amino]-4-oxobutyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]amino]-4-oxobutyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]amino]-4-oxobutyl]cyclopropanecarboxamide is O=C(CCCNC(=O)C1CC1)Nc1ccc2nc(-c3cc(F)ccc3F)[nH]c2c1.
What is the InChIKey of N-[4-[[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]amino]-4-oxobutyl]cyclopropanecarboxamide?
The InChIKey is ASKPTKMNEQXEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c22-13-5-7-16(23)15(10-13)20-26-17-8-6-14(11-18(17)27-20)25-19(28)2-1-9-24-21(29)12-3-4-12/h5-8,10-12H,1-4,9H2,(H,24,29)(H,25,28)(H,26,27).
What are the key properties of N-[4-[[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]amino]-4-oxobutyl]cyclopropanecarboxamide?
N-[4-[[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]amino]-4-oxobutyl]cyclopropanecarboxamide has a molecular weight of 398.41 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]amino]-4-oxobutyl]cyclopropanecarboxamide is sourced from PubChem (CID 47066061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).