N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide

C24H32F2N4O2 — CID 87332162

IUPACN-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc(F)c(F)c2)[nH]1
InChIInChI=1S/C24H32F2N4O2/c1-16(31)6-4-3-5-7-21(29-24(32)17-10-12-30(2)13-11-17)23-27-15-22(28-23)18-8-9-19(25)20(26)14-18/h8-9,14-15,17,21H,3-7,10-13H2,1-2H3,(H,27,28)(H,29,32)/t21-/m0/s1
InChIKeyYTSSZQUOTKLNIF-NRFANRHFSA-N
MW446.54 g/mol
LogP4.39
Rot. Bonds10

About N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide

N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide (PubChem CID 87332162) has the molecular formula C24H32F2N4O2 and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide
PubChem CID87332162
Molecular FormulaC24H32F2N4O2
Molecular Weight446.54 g/mol
Exact Mass446.25
IUPAC NameN-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc(F)c(F)c2)[nH]1
InChIInChI=1S/C24H32F2N4O2/c1-16(31)6-4-3-5-7-21(29-24(32)17-10-12-30(2)13-11-17)23-27-15-22(28-23)18-8-9-19(25)20(26)14-18/h8-9,14-15,17,21H,3-7,10-13H2,1-2H3,(H,27,28)(H,29,32)/t21-/m0/s1
InChIKeyYTSSZQUOTKLNIF-NRFANRHFSA-N
XLogP4.39
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide (CID 87332162) is N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide is CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc(F)c(F)c2)[nH]1.
What is the InChIKey of N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide?
The InChIKey is YTSSZQUOTKLNIF-NRFANRHFSA-N. The full InChI is InChI=1S/C24H32F2N4O2/c1-16(31)6-4-3-5-7-21(29-24(32)17-10-12-30(2)13-11-17)23-27-15-22(28-23)18-8-9-19(25)20(26)14-18/h8-9,14-15,17,21H,3-7,10-13H2,1-2H3,(H,27,28)(H,29,32)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide?
N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 446.54 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 87332162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).