5-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pentanoic acid

C21H23F9N2O4 — CID 134496462

IUPAC5-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pentanoic acid
SMILESO=C(O)CCCCc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C21H23F9N2O4/c22-19(23,24)15-6-5-14(13(11-15)3-1-2-4-16(33)34)12-31-7-9-32(10-8-31)18(35)36-17(20(25,26)27)21(28,29)30/h5-6,11,17H,1-4,7-10,12H2,(H,33,34)
InChIKeyQDIXMNRMDFHEHM-UHFFFAOYSA-N
MW538.41 g/mol
LogP5.25
Rot. Bonds8

About 5-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pentanoic acid

5-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 134496462) has the molecular formula C21H23F9N2O4 and a molecular weight of 538.41 g/mol. Its IUPAC name is 5-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pentanoic acid
PubChem CID134496462
Molecular FormulaC21H23F9N2O4
Molecular Weight538.41 g/mol
Exact Mass538.15
IUPAC Name5-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pentanoic acid
SMILESO=C(O)CCCCc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C21H23F9N2O4/c22-19(23,24)15-6-5-14(13(11-15)3-1-2-4-16(33)34)12-31-7-9-32(10-8-31)18(35)36-17(20(25,26)27)21(28,29)30/h5-6,11,17H,1-4,7-10,12H2,(H,33,34)
InChIKeyQDIXMNRMDFHEHM-UHFFFAOYSA-N
XLogP5.25
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.41
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

US10030020, Example 239
CID 132132743
US10030020, Example 247
CID 132132902
US10030020, Example 258
CID 132132892
US10093635, Example 24
CID 134496328
US10093635, Example 25
CID 134496358
3-phenyl-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 21092450
4-[4-(t-Butoxycarbonyl)piperazin-1-ylmethyl]-3-trifluoromethylbenzoic acid
CID 23145899
3-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
CID 57987348
2-[4-[6-[3-(2-fluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexen-1-yl]acetic acid
CID 58138122
2-[4-[6-[2-oxo-3-(3,4,5-trifluorophenyl)propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
CID 58138144
2-[4-[6-[3-(3,4-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
CID 58138147
2-[4-[6-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
CID 58138161

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pentanoic acid?
The IUPAC name of 5-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pentanoic acid (CID 134496462) is 5-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for 5-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for 5-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pentanoic acid is O=C(O)CCCCc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 5-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pentanoic acid?
The InChIKey is QDIXMNRMDFHEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F9N2O4/c22-19(23,24)15-6-5-14(13(11-15)3-1-2-4-16(33)34)12-31-7-9-32(10-8-31)18(35)36-17(20(25,26)27)21(28,29)30/h5-6,11,17H,1-4,7-10,12H2,(H,33,34).
What are the key properties of 5-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pentanoic acid?
5-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 538.41 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 134496462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).