6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxohexanoic acid

C25H36FN3O4 — CID 162654018

IUPAC6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxohexanoic acid
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)CCCCC(=O)O
InChIInChI=1S/C25H36FN3O4/c1-17-15-28(11-12-29(17)25(33)19-7-3-4-8-19)16-20-13-21(26)14-22(18(20)2)27-23(30)9-5-6-10-24(31)32/h13-14,17,19H,3-12,15-16H2,1-2H3,(H,27,30)(H,31,32)/t17-/m0/s1
InChIKeyWYZJXNDOQPHHKZ-KRWDZBQOSA-N
MW461.58 g/mol
LogP3.94
Rot. Bonds9

About 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxohexanoic acid

6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxohexanoic acid (PubChem CID 162654018) has the molecular formula C25H36FN3O4 and a molecular weight of 461.58 g/mol. Its IUPAC name is 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxohexanoic acid
PubChem CID162654018
Molecular FormulaC25H36FN3O4
Molecular Weight461.58 g/mol
Exact Mass461.27
IUPAC Name6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxohexanoic acid
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)CCCCC(=O)O
InChIInChI=1S/C25H36FN3O4/c1-17-15-28(11-12-29(17)25(33)19-7-3-4-8-19)16-20-13-21(26)14-22(18(20)2)27-23(30)9-5-6-10-24(31)32/h13-14,17,19H,3-12,15-16H2,1-2H3,(H,27,30)(H,31,32)/t17-/m0/s1
InChIKeyWYZJXNDOQPHHKZ-KRWDZBQOSA-N
XLogP3.94
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-phenylpropanamide
CID 90209609
6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-phenylhexanoic acid
CID 162648082
5-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-5-oxo-3-phenylpentanoic acid
CID 162650297
5-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 753038
Cyclopentanecarboxylic acid, 2-((2-(4-(alpha,alpha,alpha-trifluoro-m-tolyl)-1-piperazinyl)ethyl)amino)-
CID 3068009
2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic Acid
CID 2933094
3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]-2-fluorophenyl]propanoic acid
CID 59368708
3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid
CID 72543794
3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]butanoyl]amino]phenyl]propanoic acid
CID 72543796
3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid
CID 72547122
3-[3-[[(2R,3R)-2-(4-ethylpiperidin-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]propanoic acid
CID 72547123
3-[3-[[2-(4-Ethylpiperidin-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]propanoic acid
CID 72547124

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxohexanoic acid?
The IUPAC name of 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxohexanoic acid (CID 162654018) is 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxohexanoic acid?
The canonical SMILES for 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxohexanoic acid is Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxohexanoic acid?
The InChIKey is WYZJXNDOQPHHKZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H36FN3O4/c1-17-15-28(11-12-29(17)25(33)19-7-3-4-8-19)16-20-13-21(26)14-22(18(20)2)27-23(30)9-5-6-10-24(31)32/h13-14,17,19H,3-12,15-16H2,1-2H3,(H,27,30)(H,31,32)/t17-/m0/s1.
What are the key properties of 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxohexanoic acid?
6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxohexanoic acid has a molecular weight of 461.58 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxohexanoic acid is sourced from PubChem (CID 162654018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).