N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethoxy]anilino]piperidine-1-carboxamide

C30H37FN4O5 — CID 10166207

IUPACN-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethoxy]anilino]piperidine-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCC(Nc2ccc(OCCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIInChI=1S/C30H37FN4O5/c31-23-3-1-22(2-4-23)19-33-30(38)35-16-13-25(14-17-35)34-24-5-9-28(10-6-24)39-18-15-32-20-27(37)21-40-29-11-7-26(36)8-12-29/h1-12,25,27,32,34,36-37H,13-21H2,(H,33,38)/t27-/m0/s1
InChIKeyKWTFDYOASIVPQZ-MHZLTWQESA-N
MW552.65 g/mol
LogP3.73
Rot. Bonds13

About N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethoxy]anilino]piperidine-1-carboxamide

N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethoxy]anilino]piperidine-1-carboxamide (PubChem CID 10166207) has the molecular formula C30H37FN4O5 and a molecular weight of 552.65 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethoxy]anilino]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethoxy]anilino]piperidine-1-carboxamide
PubChem CID10166207
Molecular FormulaC30H37FN4O5
Molecular Weight552.65 g/mol
Exact Mass552.27
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethoxy]anilino]piperidine-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCC(Nc2ccc(OCCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIInChI=1S/C30H37FN4O5/c31-23-3-1-22(2-4-23)19-33-30(38)35-16-13-25(14-17-35)34-24-5-9-28(10-6-24)39-18-15-32-20-27(37)21-40-29-11-7-26(36)8-12-29/h1-12,25,27,32,34,36-37H,13-21H2,(H,33,38)/t27-/m0/s1
InChIKeyKWTFDYOASIVPQZ-MHZLTWQESA-N
XLogP3.73
TPSA115.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 53.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide
CID 10302477
4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-(3-morpholin-4-yl-3-oxopropyl)piperidine-1-carboxamide
CID 10303404
4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-[3-(4-methylphenyl)-3-oxopropyl]piperidine-1-carboxamide
CID 10166934
4-[4-[2-[[(2S)-3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-1-carboxamide
CID 70031812
4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylic acid
CID 67327582
N-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]morpholine-4-carboxamide
CID 155021513
4-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]-N-octylpiperidine-1-carboxamide
CID 18173860
bis(N-[2-[[(2R)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide);oxalic acid
CID 91825958
[1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethylcarbamoyl]piperidin-4-yl] 2-methylpropanoate
CID 57072379
N-[(4-fluorophenyl)methyl]-4-(2-methoxyethoxy)piperidine-1-carboxamide
CID 91918293
tert-butyl 4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylate
CID 123845758
N-cyclopropyl-3-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]propanamide
CID 79377805

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethoxy]anilino]piperidine-1-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethoxy]anilino]piperidine-1-carboxamide (CID 10166207) is N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethoxy]anilino]piperidine-1-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethoxy]anilino]piperidine-1-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethoxy]anilino]piperidine-1-carboxamide is O=C(NCc1ccc(F)cc1)N1CCC(Nc2ccc(OCCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethoxy]anilino]piperidine-1-carboxamide?
The InChIKey is KWTFDYOASIVPQZ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H37FN4O5/c31-23-3-1-22(2-4-23)19-33-30(38)35-16-13-25(14-17-35)34-24-5-9-28(10-6-24)39-18-15-32-20-27(37)21-40-29-11-7-26(36)8-12-29/h1-12,25,27,32,34,36-37H,13-21H2,(H,33,38)/t27-/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethoxy]anilino]piperidine-1-carboxamide?
N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethoxy]anilino]piperidine-1-carboxamide has a molecular weight of 552.65 g/mol, XLogP of 3.73, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethoxy]anilino]piperidine-1-carboxamide is sourced from PubChem (CID 10166207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).