3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;2,2,2-trifluoroacetic acid

C33H34F6N2O6 — CID 146314426

IUPAC3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc(C(F)(F)F)nc2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H33F3N2O4.C2HF3O2/c1-39-24-8-9-26(23-7-10-29(35-18-23)31(32,33)34)28(16-24)36-13-11-20(12-14-36)19-40-25-4-2-3-22(15-25)27(17-30(37)38)21-5-6-21;3-2(4,5)1(6)7/h2-4,7-10,15-16,18,20-21,27H,5-6,11-14,17,19H2,1H3,(H,37,38);(H,6,7)
InChIKeyGLOUZGGOLWEHDD-UHFFFAOYSA-N
MW668.63 g/mol
LogP7.67
Rot. Bonds10

About 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;2,2,2-trifluoroacetic acid

3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146314426) has the molecular formula C33H34F6N2O6 and a molecular weight of 668.63 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID146314426
Molecular FormulaC33H34F6N2O6
Molecular Weight668.63 g/mol
Exact Mass668.23
IUPAC Name3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc(C(F)(F)F)nc2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H33F3N2O4.C2HF3O2/c1-39-24-8-9-26(23-7-10-29(35-18-23)31(32,33)34)28(16-24)36-13-11-20(12-14-36)19-40-25-4-2-3-22(15-25)27(17-30(37)38)21-5-6-21;3-2(4,5)1(6)7/h2-4,7-10,15-16,18,20-21,27H,5-6,11-14,17,19H2,1H3,(H,37,38);(H,6,7)
InChIKeyGLOUZGGOLWEHDD-UHFFFAOYSA-N
XLogP7.67
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.63
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 146314426) is 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;2,2,2-trifluoroacetic acid is COc1ccc(-c2ccc(C(F)(F)F)nc2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GLOUZGGOLWEHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N2O4.C2HF3O2/c1-39-24-8-9-26(23-7-10-29(35-18-23)31(32,33)34)28(16-24)36-13-11-20(12-14-36)19-40-25-4-2-3-22(15-25)27(17-30(37)38)21-5-6-21;3-2(4,5)1(6)7/h2-4,7-10,15-16,18,20-21,27H,5-6,11-14,17,19H2,1H3,(H,37,38);(H,6,7).
What are the key properties of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 668.63 g/mol, XLogP of 7.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146314426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).