N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]piperidine-1-carboxamide

C31H37FN6O4 — CID 10231809

IUPACN-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]piperidine-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCC(Nc2ccc(CCNC[C@H](O)COc3cccc4[nH]c(=O)[nH]c34)cc2)CC1
InChIInChI=1S/C31H37FN6O4/c32-23-8-4-22(5-9-23)18-34-31(41)38-16-13-25(14-17-38)35-24-10-6-21(7-11-24)12-15-33-19-26(39)20-42-28-3-1-2-27-29(28)37-30(40)36-27/h1-11,25-26,33,35,39H,12-20H2,(H,34,41)(H2,36,37,40)/t26-/m0/s1
InChIKeyDMQCSCMYVBBNJG-SANMLTNESA-N
MW576.67 g/mol
LogP3.35
Rot. Bonds12

About N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]piperidine-1-carboxamide

N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]piperidine-1-carboxamide (PubChem CID 10231809) has the molecular formula C31H37FN6O4 and a molecular weight of 576.67 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]piperidine-1-carboxamide
PubChem CID10231809
Molecular FormulaC31H37FN6O4
Molecular Weight576.67 g/mol
Exact Mass576.29
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]piperidine-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCC(Nc2ccc(CCNC[C@H](O)COc3cccc4[nH]c(=O)[nH]c34)cc2)CC1
InChIInChI=1S/C31H37FN6O4/c32-23-8-4-22(5-9-23)18-34-31(41)38-16-13-25(14-17-38)35-24-10-6-21(7-11-24)12-15-33-19-26(39)20-42-28-3-1-2-27-29(28)37-30(40)36-27/h1-11,25-26,33,35,39H,12-20H2,(H,34,41)(H2,36,37,40)/t26-/m0/s1
InChIKeyDMQCSCMYVBBNJG-SANMLTNESA-N
XLogP3.35
TPSA134.51 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 53.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]piperidine-1-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]piperidine-1-carboxamide (CID 10231809) is N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]piperidine-1-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]piperidine-1-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]piperidine-1-carboxamide is O=C(NCc1ccc(F)cc1)N1CCC(Nc2ccc(CCNC[C@H](O)COc3cccc4[nH]c(=O)[nH]c34)cc2)CC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]piperidine-1-carboxamide?
The InChIKey is DMQCSCMYVBBNJG-SANMLTNESA-N. The full InChI is InChI=1S/C31H37FN6O4/c32-23-8-4-22(5-9-23)18-34-31(41)38-16-13-25(14-17-38)35-24-10-6-21(7-11-24)12-15-33-19-26(39)20-42-28-3-1-2-27-29(28)37-30(40)36-27/h1-11,25-26,33,35,39H,12-20H2,(H,34,41)(H2,36,37,40)/t26-/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]piperidine-1-carboxamide?
N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]piperidine-1-carboxamide has a molecular weight of 576.67 g/mol, XLogP of 3.35, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]piperidine-1-carboxamide is sourced from PubChem (CID 10231809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).