(2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoate

C33H32F6N2O5 — CID 146314425

IUPAC(2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoate
SMILESCOc1ccc(-c2ccc(C(F)(F)F)nc2)c(N2CCC(COc3cccc([C@@H](CC(=O)OC(=O)C(F)(F)F)C4CC4)c3)CC2)c1
InChIInChI=1S/C33H32F6N2O5/c1-44-24-8-9-26(23-7-10-29(40-18-23)32(34,35)36)28(16-24)41-13-11-20(12-14-41)19-45-25-4-2-3-22(15-25)27(21-5-6-21)17-30(42)46-31(43)33(37,38)39/h2-4,7-10,15-16,18,20-21,27H,5-6,11-14,17,19H2,1H3/t27-/m0/s1
InChIKeySUUHMFWGOHQSJH-MHZLTWQESA-N
MW650.62 g/mol
LogP7.59
Rot. Bonds10

About (2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoate

(2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoate (PubChem CID 146314425) has the molecular formula C33H32F6N2O5 and a molecular weight of 650.62 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoate
PubChem CID146314425
Molecular FormulaC33H32F6N2O5
Molecular Weight650.62 g/mol
Exact Mass650.22
IUPAC Name(2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoate
SMILESCOc1ccc(-c2ccc(C(F)(F)F)nc2)c(N2CCC(COc3cccc([C@@H](CC(=O)OC(=O)C(F)(F)F)C4CC4)c3)CC2)c1
InChIInChI=1S/C33H32F6N2O5/c1-44-24-8-9-26(23-7-10-29(40-18-23)32(34,35)36)28(16-24)41-13-11-20(12-14-41)19-45-25-4-2-3-22(15-25)27(21-5-6-21)17-30(42)46-31(43)33(37,38)39/h2-4,7-10,15-16,18,20-21,27H,5-6,11-14,17,19H2,1H3/t27-/m0/s1
InChIKeySUUHMFWGOHQSJH-MHZLTWQESA-N
XLogP7.59
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.62
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoate (CID 146314425) is (2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoate is COc1ccc(-c2ccc(C(F)(F)F)nc2)c(N2CCC(COc3cccc([C@@H](CC(=O)OC(=O)C(F)(F)F)C4CC4)c3)CC2)c1.
What is the InChIKey of (2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoate?
The InChIKey is SUUHMFWGOHQSJH-MHZLTWQESA-N. The full InChI is InChI=1S/C33H32F6N2O5/c1-44-24-8-9-26(23-7-10-29(40-18-23)32(34,35)36)28(16-24)41-13-11-20(12-14-41)19-45-25-4-2-3-22(15-25)27(21-5-6-21)17-30(42)46-31(43)33(37,38)39/h2-4,7-10,15-16,18,20-21,27H,5-6,11-14,17,19H2,1H3/t27-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoate?
(2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoate has a molecular weight of 650.62 g/mol, XLogP of 7.59, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 146314425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).