3-[(2R,3S)-3-(4-amino-3-fluorophenyl)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-1-oxobutan-2-yl]-1-methoxy-1-methylurea

C19H30FN5O3 — CID 178117558

IUPAC3-[(2R,3S)-3-(4-amino-3-fluorophenyl)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-1-oxobutan-2-yl]-1-methoxy-1-methylurea
SMILESCON(C)C(=O)N[C@@H](C(=O)N1CCN(C)[C@H](C)C1)[C@@H](C)c1ccc(N)c(F)c1
InChIInChI=1S/C19H30FN5O3/c1-12-11-25(9-8-23(12)3)18(26)17(22-19(27)24(4)28-5)13(2)14-6-7-16(21)15(20)10-14/h6-7,10,12-13,17H,8-9,11,21H2,1-5H3,(H,22,27)/t12-,13+,17-/m1/s1
InChIKeyUELNIZGXPSLXPF-IIYDPXPESA-N
MW395.48 g/mol
LogP1.25
Rot. Bonds5

About 3-[(2R,3S)-3-(4-amino-3-fluorophenyl)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-1-oxobutan-2-yl]-1-methoxy-1-methylurea

3-[(2R,3S)-3-(4-amino-3-fluorophenyl)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-1-oxobutan-2-yl]-1-methoxy-1-methylurea (PubChem CID 178117558) has the molecular formula C19H30FN5O3 and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-[(2R,3S)-3-(4-amino-3-fluorophenyl)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-1-oxobutan-2-yl]-1-methoxy-1-methylurea.

Molecular Properties

Compound Name3-[(2R,3S)-3-(4-amino-3-fluorophenyl)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-1-oxobutan-2-yl]-1-methoxy-1-methylurea
PubChem CID178117558
Molecular FormulaC19H30FN5O3
Molecular Weight395.48 g/mol
Exact Mass395.23
IUPAC Name3-[(2R,3S)-3-(4-amino-3-fluorophenyl)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-1-oxobutan-2-yl]-1-methoxy-1-methylurea
SMILESCON(C)C(=O)N[C@@H](C(=O)N1CCN(C)[C@H](C)C1)[C@@H](C)c1ccc(N)c(F)c1
InChIInChI=1S/C19H30FN5O3/c1-12-11-25(9-8-23(12)3)18(26)17(22-19(27)24(4)28-5)13(2)14-6-7-16(21)15(20)10-14/h6-7,10,12-13,17H,8-9,11,21H2,1-5H3,(H,22,27)/t12-,13+,17-/m1/s1
InChIKeyUELNIZGXPSLXPF-IIYDPXPESA-N
XLogP1.25
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2R,3S)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)-1-oxobutan-2-yl]-2-methoxypropanamide
CID 178117537
N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 169160849
N-[(2S)-1-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 169160783
N-[1-(4-cyclopropylidenecyclohexyl)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 177144599
N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 169160689
3,3-dicyclopropyl-N-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-(2-ethoxypropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]propanamide;2-ethylpyrazole-3-carboxamide
CID 169160617
N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 169160530
2-(2,2-difluoroethyl)-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
CID 169160678
(2-amino-5-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 55217325
(Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2,2,2-trifluoroethylimino)but-3-enamide
CID 176773337
(2S)-N-[(2R,3S)-3-(3-fluoro-4-nitrophenyl)-1-oxo-1-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]butan-2-yl]-2-methoxypropanamide
CID 178117513
(2R,3S)-3-(4-amino-3-fluorophenyl)-2-(propanoylamino)butanoic acid
CID 155024990

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S)-3-(4-amino-3-fluorophenyl)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-1-oxobutan-2-yl]-1-methoxy-1-methylurea?
The IUPAC name of 3-[(2R,3S)-3-(4-amino-3-fluorophenyl)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-1-oxobutan-2-yl]-1-methoxy-1-methylurea (CID 178117558) is 3-[(2R,3S)-3-(4-amino-3-fluorophenyl)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-1-oxobutan-2-yl]-1-methoxy-1-methylurea.
What is the SMILES notation for 3-[(2R,3S)-3-(4-amino-3-fluorophenyl)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-1-oxobutan-2-yl]-1-methoxy-1-methylurea?
The canonical SMILES for 3-[(2R,3S)-3-(4-amino-3-fluorophenyl)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-1-oxobutan-2-yl]-1-methoxy-1-methylurea is CON(C)C(=O)N[C@@H](C(=O)N1CCN(C)[C@H](C)C1)[C@@H](C)c1ccc(N)c(F)c1.
What is the InChIKey of 3-[(2R,3S)-3-(4-amino-3-fluorophenyl)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-1-oxobutan-2-yl]-1-methoxy-1-methylurea?
The InChIKey is UELNIZGXPSLXPF-IIYDPXPESA-N. The full InChI is InChI=1S/C19H30FN5O3/c1-12-11-25(9-8-23(12)3)18(26)17(22-19(27)24(4)28-5)13(2)14-6-7-16(21)15(20)10-14/h6-7,10,12-13,17H,8-9,11,21H2,1-5H3,(H,22,27)/t12-,13+,17-/m1/s1.
What are the key properties of 3-[(2R,3S)-3-(4-amino-3-fluorophenyl)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-1-oxobutan-2-yl]-1-methoxy-1-methylurea?
3-[(2R,3S)-3-(4-amino-3-fluorophenyl)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-1-oxobutan-2-yl]-1-methoxy-1-methylurea has a molecular weight of 395.48 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S)-3-(4-amino-3-fluorophenyl)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-1-oxobutan-2-yl]-1-methoxy-1-methylurea is sourced from PubChem (CID 178117558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).