[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(cyclopropylamino)-3-nitrobenzoate

C19H16F2N4O4 — CID 32753137

IUPAC[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(cyclopropylamino)-3-nitrobenzoate
SMILESO=C(OCc1nc2ccccc2n1C(F)F)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H16F2N4O4/c20-19(21)24-15-4-2-1-3-13(15)23-17(24)10-29-18(26)11-5-8-14(22-12-6-7-12)16(9-11)25(27)28/h1-5,8-9,12,19,22H,6-7,10H2
InChIKeyWDZITCILPXOJMQ-UHFFFAOYSA-N
MW402.36 g/mol
LogP4.27
Rot. Bonds7

About [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(cyclopropylamino)-3-nitrobenzoate

[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(cyclopropylamino)-3-nitrobenzoate (PubChem CID 32753137) has the molecular formula C19H16F2N4O4 and a molecular weight of 402.36 g/mol. Its IUPAC name is [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(cyclopropylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(cyclopropylamino)-3-nitrobenzoate
PubChem CID32753137
Molecular FormulaC19H16F2N4O4
Molecular Weight402.36 g/mol
Exact Mass402.11
IUPAC Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(cyclopropylamino)-3-nitrobenzoate
SMILESO=C(OCc1nc2ccccc2n1C(F)F)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H16F2N4O4/c20-19(21)24-15-4-2-1-3-13(15)23-17(24)10-29-18(26)11-5-8-14(22-12-6-7-12)16(9-11)25(27)28/h1-5,8-9,12,19,22H,6-7,10H2
InChIKeyWDZITCILPXOJMQ-UHFFFAOYSA-N
XLogP4.27
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 54.27
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-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
CID 16963011
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 16624732
(2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate
CID 46675118
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-propan-2-ylbenzoate
CID 16624687
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-propan-2-yloxybenzoate
CID 16610071
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650148
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 16610074
[1-(difluoromethyl)benzimidazol-2-yl]methyl 1-methylpyrazole-4-carboxylate
CID 16625572
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650017
[2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650106
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650072

Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(cyclopropylamino)-3-nitrobenzoate?
The IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(cyclopropylamino)-3-nitrobenzoate (CID 32753137) is [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(cyclopropylamino)-3-nitrobenzoate.
What is the SMILES notation for [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(cyclopropylamino)-3-nitrobenzoate?
The canonical SMILES for [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(cyclopropylamino)-3-nitrobenzoate is O=C(OCc1nc2ccccc2n1C(F)F)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(cyclopropylamino)-3-nitrobenzoate?
The InChIKey is WDZITCILPXOJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O4/c20-19(21)24-15-4-2-1-3-13(15)23-17(24)10-29-18(26)11-5-8-14(22-12-6-7-12)16(9-11)25(27)28/h1-5,8-9,12,19,22H,6-7,10H2.
What are the key properties of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(cyclopropylamino)-3-nitrobenzoate?
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(cyclopropylamino)-3-nitrobenzoate has a molecular weight of 402.36 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(cyclopropylamino)-3-nitrobenzoate is sourced from PubChem (CID 32753137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).