(4R)-2-butyl-6-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-4-methyl-2-propylhexanoic acid

C25H41FN2O2 — CID 156741452

IUPAC(4R)-2-butyl-6-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-4-methyl-2-propylhexanoic acid
SMILESCCCCC(CCC)(C[C@@H](C)CCN1CCN(c2ccc(F)cc2)[C@@H](C)C1)C(=O)O
InChIInChI=1S/C25H41FN2O2/c1-5-7-14-25(13-6-2,24(29)30)18-20(3)12-15-27-16-17-28(21(4)19-27)23-10-8-22(26)9-11-23/h8-11,20-21H,5-7,12-19H2,1-4H3,(H,29,30)/t20-,21-,25?/m0/s1
InChIKeyAAKTWRQVMXLSAZ-ZLTNKZLJSA-N
MW420.61 g/mol
LogP5.81
Rot. Bonds12

About (4R)-2-butyl-6-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-4-methyl-2-propylhexanoic acid

(4R)-2-butyl-6-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-4-methyl-2-propylhexanoic acid (PubChem CID 156741452) has the molecular formula C25H41FN2O2 and a molecular weight of 420.61 g/mol. Its IUPAC name is (4R)-2-butyl-6-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-4-methyl-2-propylhexanoic acid.

Molecular Properties

Compound Name(4R)-2-butyl-6-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-4-methyl-2-propylhexanoic acid
PubChem CID156741452
Molecular FormulaC25H41FN2O2
Molecular Weight420.61 g/mol
Exact Mass420.32
IUPAC Name(4R)-2-butyl-6-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-4-methyl-2-propylhexanoic acid
SMILESCCCCC(CCC)(C[C@@H](C)CCN1CCN(c2ccc(F)cc2)[C@@H](C)C1)C(=O)O
InChIInChI=1S/C25H41FN2O2/c1-5-7-14-25(13-6-2,24(29)30)18-20(3)12-15-27-16-17-28(21(4)19-27)23-10-8-22(26)9-11-23/h8-11,20-21H,5-7,12-19H2,1-4H3,(H,29,30)/t20-,21-,25?/m0/s1
InChIKeyAAKTWRQVMXLSAZ-ZLTNKZLJSA-N
XLogP5.81
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.61
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-butyl-6-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-4-methyl-2-propylhexanoic acid?
The IUPAC name of (4R)-2-butyl-6-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-4-methyl-2-propylhexanoic acid (CID 156741452) is (4R)-2-butyl-6-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-4-methyl-2-propylhexanoic acid.
What is the SMILES notation for (4R)-2-butyl-6-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-4-methyl-2-propylhexanoic acid?
The canonical SMILES for (4R)-2-butyl-6-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-4-methyl-2-propylhexanoic acid is CCCCC(CCC)(C[C@@H](C)CCN1CCN(c2ccc(F)cc2)[C@@H](C)C1)C(=O)O.
What is the InChIKey of (4R)-2-butyl-6-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-4-methyl-2-propylhexanoic acid?
The InChIKey is AAKTWRQVMXLSAZ-ZLTNKZLJSA-N. The full InChI is InChI=1S/C25H41FN2O2/c1-5-7-14-25(13-6-2,24(29)30)18-20(3)12-15-27-16-17-28(21(4)19-27)23-10-8-22(26)9-11-23/h8-11,20-21H,5-7,12-19H2,1-4H3,(H,29,30)/t20-,21-,25?/m0/s1.
What are the key properties of (4R)-2-butyl-6-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-4-methyl-2-propylhexanoic acid?
(4R)-2-butyl-6-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-4-methyl-2-propylhexanoic acid has a molecular weight of 420.61 g/mol, XLogP of 5.81, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-butyl-6-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-4-methyl-2-propylhexanoic acid is sourced from PubChem (CID 156741452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).