(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione

C23H27FN4O2 — CID 53466121

IUPAC(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione
SMILESN[C@@H](CC(=O)N1CCN(Cc2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C23H27FN4O2/c24-20-7-5-17(6-8-20)14-26-9-11-27(12-10-26)22(29)13-21(25)23(30)28-15-18-3-1-2-4-19(18)16-28/h1-8,21H,9-16,25H2/t21-/m0/s1
InChIKeyUUDDWDUWRDRKPD-NRFANRHFSA-N
MW410.49 g/mol
LogP1.73
Rot. Bonds5

About (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione

(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione (PubChem CID 53466121) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione
PubChem CID53466121
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione
SMILESN[C@@H](CC(=O)N1CCN(Cc2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C23H27FN4O2/c24-20-7-5-17(6-8-20)14-26-9-11-27(12-10-26)22(29)13-21(25)23(30)28-15-18-3-1-2-4-19(18)16-28/h1-8,21H,9-16,25H2/t21-/m0/s1
InChIKeyUUDDWDUWRDRKPD-NRFANRHFSA-N
XLogP1.73
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butane-1,4-dione
CID 53466048
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
3-amino-4-(4-benzylpiperazin-1-yl)-4-oxobutanoic acid
CID 64896822
(3S)-3-amino-N-[bis(4-fluorophenyl)methyl]-4-(1,3-dihydroisoindol-2-yl)-4-oxobutanamide
CID 56664962
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(9H-fluorene-9-carbonyl)piperazin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid
CID 56675277
(2S)-1-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-amino-4-methylsulfanylbutan-1-one
CID 133066161
2-(2-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 60590696
2-(2-bromophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 113074105
1-(4-benzylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone
CID 109000400
4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838924
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 17439386
2-amino-1-[6-benzyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-methylpentan-1-one
CID 133065864

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione?
The IUPAC name of (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione (CID 53466121) is (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione is N[C@@H](CC(=O)N1CCN(Cc2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione?
The InChIKey is UUDDWDUWRDRKPD-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27FN4O2/c24-20-7-5-17(6-8-20)14-26-9-11-27(12-10-26)22(29)13-21(25)23(30)28-15-18-3-1-2-4-19(18)16-28/h1-8,21H,9-16,25H2/t21-/m0/s1.
What are the key properties of (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione?
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione has a molecular weight of 410.49 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 53466121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).