1-[2-[1-(2-chloro-5-methyl-4-nitroanilino)ethyl]-4-fluorophenyl]piperidin-4-ol

C20H23ClFN3O3 — CID 133454276

IUPAC1-[2-[1-(2-chloro-5-methyl-4-nitroanilino)ethyl]-4-fluorophenyl]piperidin-4-ol
SMILESCc1cc(NC(C)c2cc(F)ccc2N2CCC(O)CC2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23ClFN3O3/c1-12-9-18(17(21)11-20(12)25(27)28)23-13(2)16-10-14(22)3-4-19(16)24-7-5-15(26)6-8-24/h3-4,9-11,13,15,23,26H,5-8H2,1-2H3
InChIKeyLZHVUCOIABIXGL-UHFFFAOYSA-N
MW407.87 g/mol
LogP4.83
Rot. Bonds5

About 1-[2-[1-(2-chloro-5-methyl-4-nitroanilino)ethyl]-4-fluorophenyl]piperidin-4-ol

1-[2-[1-(2-chloro-5-methyl-4-nitroanilino)ethyl]-4-fluorophenyl]piperidin-4-ol (PubChem CID 133454276) has the molecular formula C20H23ClFN3O3 and a molecular weight of 407.87 g/mol. Its IUPAC name is 1-[2-[1-(2-chloro-5-methyl-4-nitroanilino)ethyl]-4-fluorophenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-[1-(2-chloro-5-methyl-4-nitroanilino)ethyl]-4-fluorophenyl]piperidin-4-ol
PubChem CID133454276
Molecular FormulaC20H23ClFN3O3
Molecular Weight407.87 g/mol
Exact Mass407.14
IUPAC Name1-[2-[1-(2-chloro-5-methyl-4-nitroanilino)ethyl]-4-fluorophenyl]piperidin-4-ol
SMILESCc1cc(NC(C)c2cc(F)ccc2N2CCC(O)CC2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23ClFN3O3/c1-12-9-18(17(21)11-20(12)25(27)28)23-13(2)16-10-14(22)3-4-19(16)24-7-5-15(26)6-8-24/h3-4,9-11,13,15,23,26H,5-8H2,1-2H3
InChIKeyLZHVUCOIABIXGL-UHFFFAOYSA-N
XLogP4.83
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-fluoro-2-[1-(3-methoxy-4-nitroanilino)ethyl]phenyl]piperidin-4-ol
CID 133454308
1-[2-[1-[(6-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]piperidin-4-ol
CID 133454264
1-[4-fluoro-2-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]phenyl]piperidin-4-ol
CID 133454278
2-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethylamino]-2-oxoacetic acid
CID 119034038
1-ethyl-3-[(1R)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]urea
CID 95760153
2-chloro-4-fluoro-N-[1-(2-nitrophenyl)ethyl]aniline
CID 43150386
N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-2-methylpyrazole-3-carboxamide
CID 71921965
N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 111696050
1-(3-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 22320998
2-chloro-5-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline
CID 133340835
N-[(1S)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 97052098
(3S)-1-(5-chloro-2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 104892860

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2-chloro-5-methyl-4-nitroanilino)ethyl]-4-fluorophenyl]piperidin-4-ol?
The IUPAC name of 1-[2-[1-(2-chloro-5-methyl-4-nitroanilino)ethyl]-4-fluorophenyl]piperidin-4-ol (CID 133454276) is 1-[2-[1-(2-chloro-5-methyl-4-nitroanilino)ethyl]-4-fluorophenyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-[1-(2-chloro-5-methyl-4-nitroanilino)ethyl]-4-fluorophenyl]piperidin-4-ol?
The canonical SMILES for 1-[2-[1-(2-chloro-5-methyl-4-nitroanilino)ethyl]-4-fluorophenyl]piperidin-4-ol is Cc1cc(NC(C)c2cc(F)ccc2N2CCC(O)CC2)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-[1-(2-chloro-5-methyl-4-nitroanilino)ethyl]-4-fluorophenyl]piperidin-4-ol?
The InChIKey is LZHVUCOIABIXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O3/c1-12-9-18(17(21)11-20(12)25(27)28)23-13(2)16-10-14(22)3-4-19(16)24-7-5-15(26)6-8-24/h3-4,9-11,13,15,23,26H,5-8H2,1-2H3.
What are the key properties of 1-[2-[1-(2-chloro-5-methyl-4-nitroanilino)ethyl]-4-fluorophenyl]piperidin-4-ol?
1-[2-[1-(2-chloro-5-methyl-4-nitroanilino)ethyl]-4-fluorophenyl]piperidin-4-ol has a molecular weight of 407.87 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(2-chloro-5-methyl-4-nitroanilino)ethyl]-4-fluorophenyl]piperidin-4-ol is sourced from PubChem (CID 133454276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).