4-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide

C31H47FN4O3 — CID 10302477

IUPAC4-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide
SMILESCCCCCCCCNC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C31H47FN4O3/c1-2-3-4-5-6-7-19-34-31(38)36-21-17-28(18-22-36)35-27-12-8-25(9-13-27)16-20-33-23-29(37)24-39-30-14-10-26(32)11-15-30/h8-15,28-29,33,35,37H,2-7,16-24H2,1H3,(H,34,38)/t29-/m0/s1
InChIKeyLPHITUVHZSJYON-LJAQVGFWSA-N
MW542.74 g/mol
LogP5.34
Rot. Bonds17

About 4-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide

4-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide (PubChem CID 10302477) has the molecular formula C31H47FN4O3 and a molecular weight of 542.74 g/mol. Its IUPAC name is 4-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide
PubChem CID10302477
Molecular FormulaC31H47FN4O3
Molecular Weight542.74 g/mol
Exact Mass542.36
IUPAC Name4-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide
SMILESCCCCCCCCNC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C31H47FN4O3/c1-2-3-4-5-6-7-19-34-31(38)36-21-17-28(18-22-36)35-27-12-8-25(9-13-27)16-20-33-23-29(37)24-39-30-14-10-26(32)11-15-30/h8-15,28-29,33,35,37H,2-7,16-24H2,1H3,(H,34,38)/t29-/m0/s1
InChIKeyLPHITUVHZSJYON-LJAQVGFWSA-N
XLogP5.34
TPSA85.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.74
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide with MolForge

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Related Compounds

4-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]-N-octylpiperidine-1-carboxamide
CID 18173860
N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethoxy]anilino]piperidine-1-carboxamide
CID 10166207
4-[4-[2-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide
CID 10232593
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-[[(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)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-(3-morpholin-4-yl-3-oxopropyl)piperidine-1-carboxamide
CID 10303404
N-hexyl-2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]acetamide
CID 23127035
N-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]morpholine-4-carboxamide
CID 155021513
4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylic acid
CID 67327582
(2S)-1-(4-hexoxyphenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol
CID 10201083
[4-[4-[2-[[3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]piperidin-1-yl]-(3-methoxy-1-benzothiophen-2-yl)methanone
CID 70168365
tert-butyl 4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylate
CID 123845758

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide (CID 10302477) is 4-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide is CCCCCCCCNC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 4-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide?
The InChIKey is LPHITUVHZSJYON-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H47FN4O3/c1-2-3-4-5-6-7-19-34-31(38)36-21-17-28(18-22-36)35-27-12-8-25(9-13-27)16-20-33-23-29(37)24-39-30-14-10-26(32)11-15-30/h8-15,28-29,33,35,37H,2-7,16-24H2,1H3,(H,34,38)/t29-/m0/s1.
What are the key properties of 4-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide?
4-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide has a molecular weight of 542.74 g/mol, XLogP of 5.34, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide is sourced from PubChem (CID 10302477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).