(2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid

C19H27FN4O4 — CID 52902259

IUPAC(2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
SMILESCN(C)C(=O)CN1CCN(C[C@H](CC(=O)Nc2ccc(F)cc2)C(=O)O)CC1
InChIInChI=1S/C19H27FN4O4/c1-22(2)18(26)13-24-9-7-23(8-10-24)12-14(19(27)28)11-17(25)21-16-5-3-15(20)4-6-16/h3-6,14H,7-13H2,1-2H3,(H,21,25)(H,27,28)/t14-/m0/s1
InChIKeyKPZYIUHDNAYTFT-AWEZNQCLSA-N
MW394.45 g/mol
LogP0.56
Rot. Bonds8

About (2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid

(2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid (PubChem CID 52902259) has the molecular formula C19H27FN4O4 and a molecular weight of 394.45 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
PubChem CID52902259
Molecular FormulaC19H27FN4O4
Molecular Weight394.45 g/mol
Exact Mass394.20
IUPAC Name(2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
SMILESCN(C)C(=O)CN1CCN(C[C@H](CC(=O)Nc2ccc(F)cc2)C(=O)O)CC1
InChIInChI=1S/C19H27FN4O4/c1-22(2)18(26)13-24-9-7-23(8-10-24)12-14(19(27)28)11-17(25)21-16-5-3-15(20)4-6-16/h3-6,14H,7-13H2,1-2H3,(H,21,25)(H,27,28)/t14-/m0/s1
InChIKeyKPZYIUHDNAYTFT-AWEZNQCLSA-N
XLogP0.56
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid with MolForge

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Related Compounds

2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52996954
(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52902827
(2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(1H-indol-6-ylamino)-4-oxobutanoic acid
CID 95860051
(2R)-4-(4-fluoroanilino)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 52903066
4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 52996743
(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 95389490
(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chloroanilino)-4-oxobutanoic acid
CID 95389358
(2S)-4-(4-chloroanilino)-4-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid
CID 95388575
(2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 52900648
2-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 110889740
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 36850979
(2R)-2-[(4-formylpiperazin-1-yl)methyl]-4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoic acid
CID 95860398

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid (CID 52902259) is (2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid is CN(C)C(=O)CN1CCN(C[C@H](CC(=O)Nc2ccc(F)cc2)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid?
The InChIKey is KPZYIUHDNAYTFT-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27FN4O4/c1-22(2)18(26)13-24-9-7-23(8-10-24)12-14(19(27)28)11-17(25)21-16-5-3-15(20)4-6-16/h3-6,14H,7-13H2,1-2H3,(H,21,25)(H,27,28)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid?
(2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid has a molecular weight of 394.45 g/mol, XLogP of 0.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 52902259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).