5-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-N-[(2-methoxyethylamino)methyl]-4-methyl-5-oxopentanamide

C21H33FN4O3 — CID 137467895

IUPAC5-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-N-[(2-methoxyethylamino)methyl]-4-methyl-5-oxopentanamide
SMILESCOCCNCNC(=O)CCC(C)C(=O)N1CCN(c2cccc(F)c2)[C@@H](C)C1
InChIInChI=1S/C21H33FN4O3/c1-16(7-8-20(27)24-15-23-9-12-29-3)21(28)25-10-11-26(17(2)14-25)19-6-4-5-18(22)13-19/h4-6,13,16-17,23H,7-12,14-15H2,1-3H3,(H,24,27)/t16?,17-/m0/s1
InChIKeyJKPBVVDQCIKPKD-DJNXLDHESA-N
MW408.52 g/mol
LogP1.59
Rot. Bonds10

About 5-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-N-[(2-methoxyethylamino)methyl]-4-methyl-5-oxopentanamide

5-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-N-[(2-methoxyethylamino)methyl]-4-methyl-5-oxopentanamide (PubChem CID 137467895) has the molecular formula C21H33FN4O3 and a molecular weight of 408.52 g/mol. Its IUPAC name is 5-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-N-[(2-methoxyethylamino)methyl]-4-methyl-5-oxopentanamide.

Molecular Properties

Compound Name5-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-N-[(2-methoxyethylamino)methyl]-4-methyl-5-oxopentanamide
PubChem CID137467895
Molecular FormulaC21H33FN4O3
Molecular Weight408.52 g/mol
Exact Mass408.25
IUPAC Name5-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-N-[(2-methoxyethylamino)methyl]-4-methyl-5-oxopentanamide
SMILESCOCCNCNC(=O)CCC(C)C(=O)N1CCN(c2cccc(F)c2)[C@@H](C)C1
InChIInChI=1S/C21H33FN4O3/c1-16(7-8-20(27)24-15-23-9-12-29-3)21(28)25-10-11-26(17(2)14-25)19-6-4-5-18(22)13-19/h4-6,13,16-17,23H,7-12,14-15H2,1-3H3,(H,24,27)/t16?,17-/m0/s1
InChIKeyJKPBVVDQCIKPKD-DJNXLDHESA-N
XLogP1.59
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-(2-methyl-1,3-dioxolan-2-yl)propan-1-one
CID 134350386
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121437714
N-[1-(3-fluorophenyl)piperidin-3-yl]-2-(2-methoxyethylamino)acetamide
CID 119884178
3-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione
CID 147941137
5-[3-[(3S)-4-(3-chlorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidin-4-one
CID 146266061
N-(3-fluorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 4521952
(5S)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione
CID 121438010
N-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(2-methoxyethylamino)acetamide
CID 42671719
N-carbamoyl-2-[1-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 146266013
1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride
CID 119771193
methyl 3-[1-(3-fluorophenyl)pyrrolidin-3-yl]-2-methylpropanoate
CID 83981517

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-N-[(2-methoxyethylamino)methyl]-4-methyl-5-oxopentanamide?
The IUPAC name of 5-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-N-[(2-methoxyethylamino)methyl]-4-methyl-5-oxopentanamide (CID 137467895) is 5-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-N-[(2-methoxyethylamino)methyl]-4-methyl-5-oxopentanamide.
What is the SMILES notation for 5-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-N-[(2-methoxyethylamino)methyl]-4-methyl-5-oxopentanamide?
The canonical SMILES for 5-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-N-[(2-methoxyethylamino)methyl]-4-methyl-5-oxopentanamide is COCCNCNC(=O)CCC(C)C(=O)N1CCN(c2cccc(F)c2)[C@@H](C)C1.
What is the InChIKey of 5-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-N-[(2-methoxyethylamino)methyl]-4-methyl-5-oxopentanamide?
The InChIKey is JKPBVVDQCIKPKD-DJNXLDHESA-N. The full InChI is InChI=1S/C21H33FN4O3/c1-16(7-8-20(27)24-15-23-9-12-29-3)21(28)25-10-11-26(17(2)14-25)19-6-4-5-18(22)13-19/h4-6,13,16-17,23H,7-12,14-15H2,1-3H3,(H,24,27)/t16?,17-/m0/s1.
What are the key properties of 5-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-N-[(2-methoxyethylamino)methyl]-4-methyl-5-oxopentanamide?
5-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-N-[(2-methoxyethylamino)methyl]-4-methyl-5-oxopentanamide has a molecular weight of 408.52 g/mol, XLogP of 1.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-N-[(2-methoxyethylamino)methyl]-4-methyl-5-oxopentanamide is sourced from PubChem (CID 137467895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).