[4-butyl-4-[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]piperazin-4-ium-1-yl]-naphthalen-1-ylmethanone

C30H34FN4O+ — CID 91323669

IUPAC[4-butyl-4-[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]piperazin-4-ium-1-yl]-naphthalen-1-ylmethanone
SMILESCCCC[N+]1(C(Cc2ccc(F)cc2)c2cnc[nH]2)CCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C30H34FN4O/c1-2-3-17-35(29(28-21-32-22-33-28)20-23-11-13-25(31)14-12-23)18-15-34(16-19-35)30(36)27-10-6-8-24-7-4-5-9-26(24)27/h4-14,21-22,29H,2-3,15-20H2,1H3,(H,32,33)/q+1
InChIKeyRUFSIHNVDJAQTG-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.76
Rot. Bonds8

About [4-butyl-4-[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]piperazin-4-ium-1-yl]-naphthalen-1-ylmethanone

[4-butyl-4-[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]piperazin-4-ium-1-yl]-naphthalen-1-ylmethanone (PubChem CID 91323669) has the molecular formula C30H34FN4O+ and a molecular weight of 485.63 g/mol. Its IUPAC name is [4-butyl-4-[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]piperazin-4-ium-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[4-butyl-4-[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]piperazin-4-ium-1-yl]-naphthalen-1-ylmethanone
PubChem CID91323669
Molecular FormulaC30H34FN4O+
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name[4-butyl-4-[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]piperazin-4-ium-1-yl]-naphthalen-1-ylmethanone
SMILESCCCC[N+]1(C(Cc2ccc(F)cc2)c2cnc[nH]2)CCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C30H34FN4O/c1-2-3-17-35(29(28-21-32-22-33-28)20-23-11-13-25(31)14-12-23)18-15-34(16-19-35)30(36)27-10-6-8-24-7-4-5-9-26(24)27/h4-14,21-22,29H,2-3,15-20H2,1H3,(H,32,33)/q+1
InChIKeyRUFSIHNVDJAQTG-UHFFFAOYSA-N
XLogP5.76
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1H-imidazol-5-yl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethyl]benzonitrile;dihydrochloride
CID 70105641
[3-butyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 11603248
[(3S)-3-butyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 22941044
[3-butyl-2-[1-(1H-imidazol-5-yl)propyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 67590090
[(3S)-3-butyl-4-[2-(1H-imidazol-5-yl)ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 15390969
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 108569250
2-amino-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]pentan-1-one
CID 75418356
(4-butylsulfonylpiperazin-1-yl)-naphthalen-1-ylmethanone
CID 108569232
[1-[1-(1H-imidazol-5-yl)-3-phenylpropyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 18673641
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid
CID 171154796
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074720
[4-(2-methylpropyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 70229346

Frequently Asked Questions

What is the IUPAC name of [4-butyl-4-[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]piperazin-4-ium-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [4-butyl-4-[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]piperazin-4-ium-1-yl]-naphthalen-1-ylmethanone (CID 91323669) is [4-butyl-4-[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]piperazin-4-ium-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [4-butyl-4-[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]piperazin-4-ium-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [4-butyl-4-[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]piperazin-4-ium-1-yl]-naphthalen-1-ylmethanone is CCCC[N+]1(C(Cc2ccc(F)cc2)c2cnc[nH]2)CCN(C(=O)c2cccc3ccccc23)CC1.
What is the InChIKey of [4-butyl-4-[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]piperazin-4-ium-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is RUFSIHNVDJAQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN4O/c1-2-3-17-35(29(28-21-32-22-33-28)20-23-11-13-25(31)14-12-23)18-15-34(16-19-35)30(36)27-10-6-8-24-7-4-5-9-26(24)27/h4-14,21-22,29H,2-3,15-20H2,1H3,(H,32,33)/q+1.
What are the key properties of [4-butyl-4-[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]piperazin-4-ium-1-yl]-naphthalen-1-ylmethanone?
[4-butyl-4-[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]piperazin-4-ium-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 485.63 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butyl-4-[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]piperazin-4-ium-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 91323669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).