3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[pyridin-2-yl-(3,3,3-trifluoro-2-methoxypropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid

C34H39F3N4O6 — CID 121294632

IUPAC3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[pyridin-2-yl-(3,3,3-trifluoro-2-methoxypropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1ccc(C(=O)N(CC(OC)C(F)(F)F)c2ccccn2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C34H39F3N4O6/c1-45-25-8-9-26(33(44)41(30-5-3-4-13-38-30)20-29(46-2)34(35,36)37)28(18-25)40-15-11-22(12-16-40)21-47-31-17-24(10-14-39-31)27(19-32(42)43)23-6-7-23/h3-5,8-10,13-14,17-18,22-23,27,29H,6-7,11-12,15-16,19-21H2,1-2H3,(H,42,43)
InChIKeyBGAFUMLQGVHWHR-UHFFFAOYSA-N
MW656.70 g/mol
LogP5.97
Rot. Bonds14

About 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[pyridin-2-yl-(3,3,3-trifluoro-2-methoxypropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid

3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[pyridin-2-yl-(3,3,3-trifluoro-2-methoxypropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (PubChem CID 121294632) has the molecular formula C34H39F3N4O6 and a molecular weight of 656.70 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[pyridin-2-yl-(3,3,3-trifluoro-2-methoxypropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[pyridin-2-yl-(3,3,3-trifluoro-2-methoxypropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
PubChem CID121294632
Molecular FormulaC34H39F3N4O6
Molecular Weight656.70 g/mol
Exact Mass656.28
IUPAC Name3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[pyridin-2-yl-(3,3,3-trifluoro-2-methoxypropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1ccc(C(=O)N(CC(OC)C(F)(F)F)c2ccccn2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C34H39F3N4O6/c1-45-25-8-9-26(33(44)41(30-5-3-4-13-38-30)20-29(46-2)34(35,36)37)28(18-25)40-15-11-22(12-16-40)21-47-31-17-24(10-14-39-31)27(19-32(42)43)23-6-7-23/h3-5,8-10,13-14,17-18,22-23,27,29H,6-7,11-12,15-16,19-21H2,1-2H3,(H,42,43)
InChIKeyBGAFUMLQGVHWHR-UHFFFAOYSA-N
XLogP5.97
TPSA114.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.70
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[pyridin-2-yl-(3,3,3-trifluoro-2-methoxypropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[pyridin-2-yl-(3,3,3-trifluoro-2-methoxypropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[pyridin-2-yl-(3,3,3-trifluoro-2-methoxypropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (CID 121294632) is 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[pyridin-2-yl-(3,3,3-trifluoro-2-methoxypropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[pyridin-2-yl-(3,3,3-trifluoro-2-methoxypropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[pyridin-2-yl-(3,3,3-trifluoro-2-methoxypropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is COc1ccc(C(=O)N(CC(OC)C(F)(F)F)c2ccccn2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[pyridin-2-yl-(3,3,3-trifluoro-2-methoxypropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The InChIKey is BGAFUMLQGVHWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N4O6/c1-45-25-8-9-26(33(44)41(30-5-3-4-13-38-30)20-29(46-2)34(35,36)37)28(18-25)40-15-11-22(12-16-40)21-47-31-17-24(10-14-39-31)27(19-32(42)43)23-6-7-23/h3-5,8-10,13-14,17-18,22-23,27,29H,6-7,11-12,15-16,19-21H2,1-2H3,(H,42,43).
What are the key properties of 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[pyridin-2-yl-(3,3,3-trifluoro-2-methoxypropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[pyridin-2-yl-(3,3,3-trifluoro-2-methoxypropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid has a molecular weight of 656.70 g/mol, XLogP of 5.97, 14 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-[pyridin-2-yl-(3,3,3-trifluoro-2-methoxypropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 121294632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).