methyl 4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate;[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methanol

C35H49F6N3O4 — CID 118109943

IUPACmethyl 4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate;[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methanol
SMILESCC(C)(CN1CCC(CO)CC1)C(F)(F)F.COC(=O)c1ccc(-c2ccc(OCC3CCN(CC(C)(C)C(F)(F)F)CC3)cn2)cc1
InChIInChI=1S/C24H29F3N2O3.C11H20F3NO/c1-23(2,24(25,26)27)16-29-12-10-17(11-13-29)15-32-20-8-9-21(28-14-20)18-4-6-19(7-5-18)22(30)31-3;1-10(2,11(12,13)14)8-15-5-3-9(7-16)4-6-15/h4-9,14,17H,10-13,15-16H2,1-3H3;9,16H,3-8H2,1-2H3
InChIKeyRWCHGFRNGNOIAL-UHFFFAOYSA-N
MW689.78 g/mol
LogP7.49
Rot. Bonds10

About methyl 4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate;[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methanol

methyl 4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate;[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methanol (PubChem CID 118109943) has the molecular formula C35H49F6N3O4 and a molecular weight of 689.78 g/mol. Its IUPAC name is methyl 4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate;[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Namemethyl 4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate;[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methanol
PubChem CID118109943
Molecular FormulaC35H49F6N3O4
Molecular Weight689.78 g/mol
Exact Mass689.36
IUPAC Namemethyl 4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate;[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methanol
SMILESCC(C)(CN1CCC(CO)CC1)C(F)(F)F.COC(=O)c1ccc(-c2ccc(OCC3CCN(CC(C)(C)C(F)(F)F)CC3)cn2)cc1
InChIInChI=1S/C24H29F3N2O3.C11H20F3NO/c1-23(2,24(25,26)27)16-29-12-10-17(11-13-29)15-32-20-8-9-21(28-14-20)18-4-6-19(7-5-18)22(30)31-3;1-10(2,11(12,13)14)8-15-5-3-9(7-16)4-6-15/h4-9,14,17H,10-13,15-16H2,1-3H3;9,16H,3-8H2,1-2H3
InChIKeyRWCHGFRNGNOIAL-UHFFFAOYSA-N
XLogP7.49
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.78
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate;[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate;[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methanol?
The IUPAC name of methyl 4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate;[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methanol (CID 118109943) is methyl 4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate;[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methanol.
What is the SMILES notation for methyl 4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate;[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methanol?
The canonical SMILES for methyl 4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate;[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methanol is CC(C)(CN1CCC(CO)CC1)C(F)(F)F.COC(=O)c1ccc(-c2ccc(OCC3CCN(CC(C)(C)C(F)(F)F)CC3)cn2)cc1.
What is the InChIKey of methyl 4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate;[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methanol?
The InChIKey is RWCHGFRNGNOIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O3.C11H20F3NO/c1-23(2,24(25,26)27)16-29-12-10-17(11-13-29)15-32-20-8-9-21(28-14-20)18-4-6-19(7-5-18)22(30)31-3;1-10(2,11(12,13)14)8-15-5-3-9(7-16)4-6-15/h4-9,14,17H,10-13,15-16H2,1-3H3;9,16H,3-8H2,1-2H3.
What are the key properties of methyl 4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate;[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methanol?
methyl 4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate;[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methanol has a molecular weight of 689.78 g/mol, XLogP of 7.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate;[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methanol is sourced from PubChem (CID 118109943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).