3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxycarbonylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid

C32H40F3N3O6 — CID 176905048

IUPAC3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxycarbonylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1ccc(C(=O)OC2CCN(CC(F)(F)F)CC2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C32H40F3N3O6/c1-42-25-4-5-26(31(41)44-24-9-12-37(13-10-24)20-32(33,34)35)28(17-25)38-14-7-21(8-15-38)19-43-29-16-23(6-11-36-29)27(18-30(39)40)22-2-3-22/h4-6,11,16-17,21-22,24,27H,2-3,7-10,12-15,18-20H2,1H3,(H,39,40)
InChIKeyOANPUJHLZMMWGQ-UHFFFAOYSA-N
MW619.68 g/mol
LogP5.54
Rot. Bonds12

About 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxycarbonylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid

3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxycarbonylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (PubChem CID 176905048) has the molecular formula C32H40F3N3O6 and a molecular weight of 619.68 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxycarbonylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxycarbonylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
PubChem CID176905048
Molecular FormulaC32H40F3N3O6
Molecular Weight619.68 g/mol
Exact Mass619.29
IUPAC Name3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxycarbonylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1ccc(C(=O)OC2CCN(CC(F)(F)F)CC2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C32H40F3N3O6/c1-42-25-4-5-26(31(41)44-24-9-12-37(13-10-24)20-32(33,34)35)28(17-25)38-14-7-21(8-15-38)19-43-29-16-23(6-11-36-29)27(18-30(39)40)22-2-3-22/h4-6,11,16-17,21-22,24,27H,2-3,7-10,12-15,18-20H2,1H3,(H,39,40)
InChIKeyOANPUJHLZMMWGQ-UHFFFAOYSA-N
XLogP5.54
TPSA101.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.68
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxycarbonylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid with MolForge

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Related Compounds

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CID 58456892
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CID 121294186
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CID 121294234
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CID 121294236

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxycarbonylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxycarbonylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (CID 176905048) is 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxycarbonylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxycarbonylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxycarbonylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is COc1ccc(C(=O)OC2CCN(CC(F)(F)F)CC2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxycarbonylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The InChIKey is OANPUJHLZMMWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N3O6/c1-42-25-4-5-26(31(41)44-24-9-12-37(13-10-24)20-32(33,34)35)28(17-25)38-14-7-21(8-15-38)19-43-29-16-23(6-11-36-29)27(18-30(39)40)22-2-3-22/h4-6,11,16-17,21-22,24,27H,2-3,7-10,12-15,18-20H2,1H3,(H,39,40).
What are the key properties of 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxycarbonylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxycarbonylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid has a molecular weight of 619.68 g/mol, XLogP of 5.54, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxycarbonylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 176905048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).