methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate

C19H19ClFN3O4 — CID 133394504

IUPACmethyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N2CCC(Nc3ccccc3F)CC2)cc1Cl
InChIInChI=1S/C19H19ClFN3O4/c1-28-19(25)13-10-18(24(26)27)17(11-14(13)20)23-8-6-12(7-9-23)22-16-5-3-2-4-15(16)21/h2-5,10-12,22H,6-9H2,1H3
InChIKeyAVDQYZKXPPEVJC-UHFFFAOYSA-N
MW407.83 g/mol
LogP4.25
Rot. Bonds5

About methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate

methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate (PubChem CID 133394504) has the molecular formula C19H19ClFN3O4 and a molecular weight of 407.83 g/mol. Its IUPAC name is methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate
PubChem CID133394504
Molecular FormulaC19H19ClFN3O4
Molecular Weight407.83 g/mol
Exact Mass407.10
IUPAC Namemethyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N2CCC(Nc3ccccc3F)CC2)cc1Cl
InChIInChI=1S/C19H19ClFN3O4/c1-28-19(25)13-10-18(24(26)27)17(11-14(13)20)23-8-6-12(7-9-23)22-16-5-3-2-4-15(16)21/h2-5,10-12,22H,6-9H2,1H3
InChIKeyAVDQYZKXPPEVJC-UHFFFAOYSA-N
XLogP4.25
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(2-fluorophenyl)-1-(2-nitrophenyl)piperidin-4-amine
CID 133330809
methyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate
CID 133368445
methyl 2-chloro-4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate
CID 133369032
methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
CID 104699591
methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate
CID 133388917
methyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate
CID 133394172
methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate
CID 133389042
methyl 2-chloro-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-nitrobenzoate
CID 133474967
methyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate
CID 133394494
methyl 4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-chloro-5-nitrobenzoate
CID 133394020
methyl 2-[[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]amino]benzoate
CID 47021025
methyl 2-chloro-4-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate
CID 133369236

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate?
The IUPAC name of methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate (CID 133394504) is methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate?
The canonical SMILES for methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(N2CCC(Nc3ccccc3F)CC2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate?
The InChIKey is AVDQYZKXPPEVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O4/c1-28-19(25)13-10-18(24(26)27)17(11-14(13)20)23-8-6-12(7-9-23)22-16-5-3-2-4-15(16)21/h2-5,10-12,22H,6-9H2,1H3.
What are the key properties of methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate?
methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate has a molecular weight of 407.83 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate is sourced from PubChem (CID 133394504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).