2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide;dihydrochloride

C19H31Cl2FN4O2 — CID 119857258

IUPAC2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide;dihydrochloride
SMILESCC(C(=O)Nc1cccc(F)c1)N1CCN(C(=O)[C@@H](N)C(C)(C)C)CC1.Cl.Cl
InChIInChI=1S/C19H29FN4O2.2ClH/c1-13(17(25)22-15-7-5-6-14(20)12-15)23-8-10-24(11-9-23)18(26)16(21)19(2,3)4;;/h5-7,12-13,16H,8-11,21H2,1-4H3,(H,22,25);2*1H/t13?,16-;;/m1../s1
InChIKeyQRSWGKODFNRUEI-XYIFZUGPSA-N
MW437.39 g/mol
LogP2.51
Rot. Bonds4

About 2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide;dihydrochloride

2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide;dihydrochloride (PubChem CID 119857258) has the molecular formula C19H31Cl2FN4O2 and a molecular weight of 437.39 g/mol. Its IUPAC name is 2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide;dihydrochloride.

Molecular Properties

Compound Name2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide;dihydrochloride
PubChem CID119857258
Molecular FormulaC19H31Cl2FN4O2
Molecular Weight437.39 g/mol
Exact Mass436.18
IUPAC Name2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide;dihydrochloride
SMILESCC(C(=O)Nc1cccc(F)c1)N1CCN(C(=O)[C@@H](N)C(C)(C)C)CC1.Cl.Cl
InChIInChI=1S/C19H29FN4O2.2ClH/c1-13(17(25)22-15-7-5-6-14(20)12-15)23-8-10-24(11-9-23)18(26)16(21)19(2,3)4;;/h5-7,12-13,16H,8-11,21H2,1-4H3,(H,22,25);2*1H/t13?,16-;;/m1../s1
InChIKeyQRSWGKODFNRUEI-XYIFZUGPSA-N
XLogP2.51
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 119857243
2-[4-(2-aminoacetyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide;dihydrochloride
CID 119857266
(2S)-2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 9249876
2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 46630888
2-methylpropyl 4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 60555488
N-cyclopropyl-2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 46681642
N-[3-(tert-butylcarbamoyl)phenyl]-4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
CID 55820059
(2S)-N-(3-fluorophenyl)-2-piperazin-1-ylpropanamide
CID 28507016
N-(3-fluorophenyl)-2-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 60513033
(2R)-2-[4-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid
CID 129401572
(2R)-2-[4-[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid
CID 129401574
N-(3-fluorophenyl)-2-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]propanamide;dihydrochloride
CID 119857286

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide;dihydrochloride?
The IUPAC name of 2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide;dihydrochloride (CID 119857258) is 2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide;dihydrochloride.
What is the SMILES notation for 2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide;dihydrochloride?
The canonical SMILES for 2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide;dihydrochloride is CC(C(=O)Nc1cccc(F)c1)N1CCN(C(=O)[C@@H](N)C(C)(C)C)CC1.Cl.Cl.
What is the InChIKey of 2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide;dihydrochloride?
The InChIKey is QRSWGKODFNRUEI-XYIFZUGPSA-N. The full InChI is InChI=1S/C19H29FN4O2.2ClH/c1-13(17(25)22-15-7-5-6-14(20)12-15)23-8-10-24(11-9-23)18(26)16(21)19(2,3)4;;/h5-7,12-13,16H,8-11,21H2,1-4H3,(H,22,25);2*1H/t13?,16-;;/m1../s1.
What are the key properties of 2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide;dihydrochloride?
2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide;dihydrochloride has a molecular weight of 437.39 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide;dihydrochloride is sourced from PubChem (CID 119857258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).