1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate

C20H18F2N4O5 — CID 55943376

IUPAC1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate
SMILESCC(OC(=O)[C@H](C)NC(=O)c1cccc([N+](=O)[O-])c1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C20H18F2N4O5/c1-11(23-18(27)13-6-5-7-14(10-13)26(29)30)19(28)31-12(2)17-24-15-8-3-4-9-16(15)25(17)20(21)22/h3-12,20H,1-2H3,(H,23,27)/t11-,12?/m0/s1
InChIKeyMBPXEERNTANTOU-PXYINDEMSA-N
MW432.38 g/mol
LogP3.76
Rot. Bonds7

About 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate (PubChem CID 55943376) has the molecular formula C20H18F2N4O5 and a molecular weight of 432.38 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate
PubChem CID55943376
Molecular FormulaC20H18F2N4O5
Molecular Weight432.38 g/mol
Exact Mass432.12
IUPAC Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate
SMILESCC(OC(=O)[C@H](C)NC(=O)c1cccc([N+](=O)[O-])c1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C20H18F2N4O5/c1-11(23-18(27)13-6-5-7-14(10-13)26(29)30)19(28)31-12(2)17-24-15-8-3-4-9-16(15)25(17)20(21)22/h3-12,20H,1-2H3,(H,23,27)/t11-,12?/m0/s1
InChIKeyMBPXEERNTANTOU-PXYINDEMSA-N
XLogP3.76
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl benzoate
CID 18155834
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,5-difluorobenzoate
CID 18155838
N-[2-[1-(difluoromethyl)benzimidazol-2-yl]propyl]-2,4-dinitroaniline
CID 42926931
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 42160992
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate
CID 134001745
N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51149919
N-[2-[[(1-methylbenzimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 56519413
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51162924
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 75853459
methyl 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-5-nitrobenzoate
CID 36602557
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-methylcyclopropane-1-carboxylate
CID 134011207
[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3,4,5-trimethoxybenzoate
CID 40656243

Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
The IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate (CID 55943376) is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
The canonical SMILES for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate is CC(OC(=O)[C@H](C)NC(=O)c1cccc([N+](=O)[O-])c1)c1nc2ccccc2n1C(F)F.
What is the InChIKey of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
The InChIKey is MBPXEERNTANTOU-PXYINDEMSA-N. The full InChI is InChI=1S/C20H18F2N4O5/c1-11(23-18(27)13-6-5-7-14(10-13)26(29)30)19(28)31-12(2)17-24-15-8-3-4-9-16(15)25(17)20(21)22/h3-12,20H,1-2H3,(H,23,27)/t11-,12?/m0/s1.
What are the key properties of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate has a molecular weight of 432.38 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 55943376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).