N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-3,3-dimethylbutanamide

C22H31FN3O2+ — CID 7162962

IUPACN-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H30FN3O2/c1-22(2,3)15-21(27)24-16-19(20-9-6-14-28-20)26-12-10-25(11-13-26)18-8-5-4-7-17(18)23/h4-9,14,19H,10-13,15-16H2,1-3H3,(H,24,27)/p+1/t19-/m0/s1
InChIKeyTUNFACUCHUBKDA-IBGZPJMESA-O
MW388.51 g/mol
LogP2.42
Rot. Bonds6

About N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-3,3-dimethylbutanamide

N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-3,3-dimethylbutanamide (PubChem CID 7162962) has the molecular formula C22H31FN3O2+ and a molecular weight of 388.51 g/mol. Its IUPAC name is N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-3,3-dimethylbutanamide
PubChem CID7162962
Molecular FormulaC22H31FN3O2+
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC NameN-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H30FN3O2/c1-22(2,3)15-21(27)24-16-19(20-9-6-14-28-20)26-12-10-25(11-13-26)18-8-5-4-7-17(18)23/h4-9,14,19H,10-13,15-16H2,1-3H3,(H,24,27)/p+1/t19-/m0/s1
InChIKeyTUNFACUCHUBKDA-IBGZPJMESA-O
XLogP2.42
TPSA49.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-3,3-dimethylbutanamide
CID 7162964
N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-propyloxamide
CID 7162906
N-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]furan-2-carboxamide
CID 7162992
N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-2-phenoxyacetamide
CID 7162930
N-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-2-phenoxyacetamide
CID 7162808
N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-3,3-dimethylbutanamide
CID 7162699
N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(2-hydroxyethyl)oxamide
CID 7162812
N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(3-methylbutyl)oxamide
CID 7162604
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 18574726
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-2-methylpropanamide
CID 16809937
N'-cyclopropyl-N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]oxamide
CID 7162722
N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide
CID 7162816

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-3,3-dimethylbutanamide (CID 7162962) is N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-3,3-dimethylbutanamide?
The InChIKey is TUNFACUCHUBKDA-IBGZPJMESA-O. The full InChI is InChI=1S/C22H30FN3O2/c1-22(2,3)15-21(27)24-16-19(20-9-6-14-28-20)26-12-10-25(11-13-26)18-8-5-4-7-17(18)23/h4-9,14,19H,10-13,15-16H2,1-3H3,(H,24,27)/p+1/t19-/m0/s1.
What are the key properties of N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-3,3-dimethylbutanamide?
N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-3,3-dimethylbutanamide has a molecular weight of 388.51 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 7162962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).