tert-butyl 3-[2-methoxy-4-[3-oxo-5-[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]phenyl]propanoate

C28H36F3NO5 — CID 159858343

IUPACtert-butyl 3-[2-methoxy-4-[3-oxo-5-[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]phenyl]propanoate
SMILESCOc1cc(C(C)C(=O)CCc2ccc(C(F)(F)F)nc2OC(C)C)ccc1CCC(=O)OC(C)(C)C
InChIInChI=1S/C28H36F3NO5/c1-17(2)36-26-20(11-14-24(32-26)28(29,30)31)10-13-22(33)18(3)21-9-8-19(23(16-21)35-7)12-15-25(34)37-27(4,5)6/h8-9,11,14,16-18H,10,12-13,15H2,1-7H3
InChIKeyGZFGLERFRTXFKP-UHFFFAOYSA-N
MW523.59 g/mol
LogP6.48
Rot. Bonds11

About tert-butyl 3-[2-methoxy-4-[3-oxo-5-[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]phenyl]propanoate

tert-butyl 3-[2-methoxy-4-[3-oxo-5-[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]phenyl]propanoate (PubChem CID 159858343) has the molecular formula C28H36F3NO5 and a molecular weight of 523.59 g/mol. Its IUPAC name is tert-butyl 3-[2-methoxy-4-[3-oxo-5-[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-methoxy-4-[3-oxo-5-[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]phenyl]propanoate
PubChem CID159858343
Molecular FormulaC28H36F3NO5
Molecular Weight523.59 g/mol
Exact Mass523.25
IUPAC Nametert-butyl 3-[2-methoxy-4-[3-oxo-5-[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]phenyl]propanoate
SMILESCOc1cc(C(C)C(=O)CCc2ccc(C(F)(F)F)nc2OC(C)C)ccc1CCC(=O)OC(C)(C)C
InChIInChI=1S/C28H36F3NO5/c1-17(2)36-26-20(11-14-24(32-26)28(29,30)31)10-13-22(33)18(3)21-9-8-19(23(16-21)35-7)12-15-25(34)37-27(4,5)6/h8-9,11,14,16-18H,10,12-13,15H2,1-7H3
InChIKeyGZFGLERFRTXFKP-UHFFFAOYSA-N
XLogP6.48
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[4-[5-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-methoxyphenyl]propanoate
CID 159784964
4-[4-(aminomethyl)-3-methoxyphenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one;tert-butyl N-[[2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]benzonitrile;4-[3-methoxy-4-(2-methylsulfonylethyl)phenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one
CID 159810448
2-[4-(aminomethyl)-3-methoxyphenyl]-N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 86679945
2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89454819
tert-butyl 3-[2-(aminomethyl)-4-methoxyphenyl]propanoate
CID 142193799
tert-butyl 3-[3-methoxy-4-(2-oxoethyl)phenyl]propanoate
CID 56989065
tert-butyl (4S)-5-amino-4-(3,4-dimethoxyphenyl)pentanoate
CID 59914280
2-[2-fluoro-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]ethanesulfonamide
CID 158609843
3-[4-[3-fluoro-4-(sulfamoylamino)phenyl]-3-oxopentyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine
CID 160947970
tert-butyl 2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]acetate
CID 166159837
tert-butyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 107289984
methyl 3-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propanoate
CID 134634736

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-methoxy-4-[3-oxo-5-[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]phenyl]propanoate?
The IUPAC name of tert-butyl 3-[2-methoxy-4-[3-oxo-5-[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]phenyl]propanoate (CID 159858343) is tert-butyl 3-[2-methoxy-4-[3-oxo-5-[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-methoxy-4-[3-oxo-5-[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[2-methoxy-4-[3-oxo-5-[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]phenyl]propanoate is COc1cc(C(C)C(=O)CCc2ccc(C(F)(F)F)nc2OC(C)C)ccc1CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-methoxy-4-[3-oxo-5-[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]phenyl]propanoate?
The InChIKey is GZFGLERFRTXFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3NO5/c1-17(2)36-26-20(11-14-24(32-26)28(29,30)31)10-13-22(33)18(3)21-9-8-19(23(16-21)35-7)12-15-25(34)37-27(4,5)6/h8-9,11,14,16-18H,10,12-13,15H2,1-7H3.
What are the key properties of tert-butyl 3-[2-methoxy-4-[3-oxo-5-[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]phenyl]propanoate?
tert-butyl 3-[2-methoxy-4-[3-oxo-5-[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]phenyl]propanoate has a molecular weight of 523.59 g/mol, XLogP of 6.48, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-methoxy-4-[3-oxo-5-[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]phenyl]propanoate is sourced from PubChem (CID 159858343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).