methyl 2-[1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-2-yl]acetate

C18H22F3NO4 — CID 15986844

IUPACmethyl 2-[1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1C(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C18H22F3NO4/c1-17(25,18(19,20)21)13-8-6-12(7-9-13)16(24)22-10-4-3-5-14(22)11-15(23)26-2/h6-9,14,25H,3-5,10-11H2,1-2H3
InChIKeyCCASXQNBJUYZMG-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.01
Rot. Bonds4

About methyl 2-[1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-2-yl]acetate

methyl 2-[1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-2-yl]acetate (PubChem CID 15986844) has the molecular formula C18H22F3NO4 and a molecular weight of 373.37 g/mol. Its IUPAC name is methyl 2-[1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-2-yl]acetate
PubChem CID15986844
Molecular FormulaC18H22F3NO4
Molecular Weight373.37 g/mol
Exact Mass373.15
IUPAC Namemethyl 2-[1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1C(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C18H22F3NO4/c1-17(25,18(19,20)21)13-8-6-12(7-9-13)16(24)22-10-4-3-5-14(22)11-15(23)26-2/h6-9,14,25H,3-5,10-11H2,1-2H3
InChIKeyCCASXQNBJUYZMG-UHFFFAOYSA-N
XLogP3.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[1-[4-(hydroxymethyl)benzoyl]piperidin-2-yl]acetate
CID 61011110
methyl 2-[1-(4-acetamidobenzoyl)piperidin-2-yl]acetate
CID 60520995
methyl 2-[(2R)-1-[3-hydroxy-5-(trifluoromethyl)benzoyl]piperidin-2-yl]acetate
CID 166280266
methyl 2-[1-(4-amino-3-fluorobenzoyl)piperidin-2-yl]acetate
CID 62682417
methyl 2-[1-(5-methylfuran-3-carbonyl)piperidin-2-yl]acetate
CID 114822101
methyl 2-[1-(3,5-dibromobenzoyl)piperidin-2-yl]acetate
CID 103908243
(4-fluoropiperidin-1-yl)-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methanone
CID 143379605
methyl 2-[(2R)-1-(5-ethylfuran-2-carbonyl)piperidin-2-yl]acetate
CID 93436463
methyl 2-[1-(5-fluoro-2-hydroxybenzoyl)piperidin-2-yl]acetate
CID 115299469
methyl 2-[1-(2-bromo-3-fluorobenzoyl)piperidin-2-yl]acetate
CID 81499432
methyl 2-[1-[2-(4-fluorophenoxy)-2-methylpropanoyl]piperidin-2-yl]acetate
CID 78901290
methyl 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-2-yl]acetate
CID 61009407

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-2-yl]acetate (CID 15986844) is methyl 2-[1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-2-yl]acetate is COC(=O)CC1CCCCN1C(=O)c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-2-yl]acetate?
The InChIKey is CCASXQNBJUYZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO4/c1-17(25,18(19,20)21)13-8-6-12(7-9-13)16(24)22-10-4-3-5-14(22)11-15(23)26-2/h6-9,14,25H,3-5,10-11H2,1-2H3.
What are the key properties of methyl 2-[1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-2-yl]acetate?
methyl 2-[1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-2-yl]acetate has a molecular weight of 373.37 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-2-yl]acetate is sourced from PubChem (CID 15986844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).