1-[4-fluoro-2-[1-(3-methoxy-4-nitroanilino)ethyl]phenyl]piperidin-4-ol

C20H24FN3O4 — CID 133454308

IUPAC1-[4-fluoro-2-[1-(3-methoxy-4-nitroanilino)ethyl]phenyl]piperidin-4-ol
SMILESCOc1cc(NC(C)c2cc(F)ccc2N2CCC(O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H24FN3O4/c1-13(22-15-4-6-19(24(26)27)20(12-15)28-2)17-11-14(21)3-5-18(17)23-9-7-16(25)8-10-23/h3-6,11-13,16,22,25H,7-10H2,1-2H3
InChIKeyKAVRJGKDYWCXNE-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.88
Rot. Bonds6

About 1-[4-fluoro-2-[1-(3-methoxy-4-nitroanilino)ethyl]phenyl]piperidin-4-ol

1-[4-fluoro-2-[1-(3-methoxy-4-nitroanilino)ethyl]phenyl]piperidin-4-ol (PubChem CID 133454308) has the molecular formula C20H24FN3O4 and a molecular weight of 389.43 g/mol. Its IUPAC name is 1-[4-fluoro-2-[1-(3-methoxy-4-nitroanilino)ethyl]phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-fluoro-2-[1-(3-methoxy-4-nitroanilino)ethyl]phenyl]piperidin-4-ol
PubChem CID133454308
Molecular FormulaC20H24FN3O4
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC Name1-[4-fluoro-2-[1-(3-methoxy-4-nitroanilino)ethyl]phenyl]piperidin-4-ol
SMILESCOc1cc(NC(C)c2cc(F)ccc2N2CCC(O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H24FN3O4/c1-13(22-15-4-6-19(24(26)27)20(12-15)28-2)17-11-14(21)3-5-18(17)23-9-7-16(25)8-10-23/h3-6,11-13,16,22,25H,7-10H2,1-2H3
InChIKeyKAVRJGKDYWCXNE-UHFFFAOYSA-N
XLogP3.88
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
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

1-[2-[1-(2-chloro-5-methyl-4-nitroanilino)ethyl]-4-fluorophenyl]piperidin-4-ol
CID 133454276
1-(2,4-difluorophenyl)-N-(3-methoxy-4-nitrophenyl)pyrrolidin-3-amine
CID 133320558
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
2-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethylamino]-2-oxoacetic acid
CID 119034038
1-(2-chloro-5-methoxy-4-nitrophenyl)piperidin-4-ol
CID 130270921
1-[(1R)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-3-(2-methoxyethyl)urea
CID 95760155
1-ethyl-3-[(1R)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]urea
CID 95760153
4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130927
N-(4-fluorophenyl)-3-methoxy-4-nitroaniline
CID 165348720
3-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitroaniline
CID 63671824
1-[2-[1-[[2-(dimethylamino)pyrimidin-4-yl]amino]ethyl]-4-fluorophenyl]piperidin-4-ol
CID 139003399
N-[(1S)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861924

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-[1-(3-methoxy-4-nitroanilino)ethyl]phenyl]piperidin-4-ol?
The IUPAC name of 1-[4-fluoro-2-[1-(3-methoxy-4-nitroanilino)ethyl]phenyl]piperidin-4-ol (CID 133454308) is 1-[4-fluoro-2-[1-(3-methoxy-4-nitroanilino)ethyl]phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[4-fluoro-2-[1-(3-methoxy-4-nitroanilino)ethyl]phenyl]piperidin-4-ol?
The canonical SMILES for 1-[4-fluoro-2-[1-(3-methoxy-4-nitroanilino)ethyl]phenyl]piperidin-4-ol is COc1cc(NC(C)c2cc(F)ccc2N2CCC(O)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-fluoro-2-[1-(3-methoxy-4-nitroanilino)ethyl]phenyl]piperidin-4-ol?
The InChIKey is KAVRJGKDYWCXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O4/c1-13(22-15-4-6-19(24(26)27)20(12-15)28-2)17-11-14(21)3-5-18(17)23-9-7-16(25)8-10-23/h3-6,11-13,16,22,25H,7-10H2,1-2H3.
What are the key properties of 1-[4-fluoro-2-[1-(3-methoxy-4-nitroanilino)ethyl]phenyl]piperidin-4-ol?
1-[4-fluoro-2-[1-(3-methoxy-4-nitroanilino)ethyl]phenyl]piperidin-4-ol has a molecular weight of 389.43 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-[1-(3-methoxy-4-nitroanilino)ethyl]phenyl]piperidin-4-ol is sourced from PubChem (CID 133454308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).