methyl 4-[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate

C21H29F3N2O3 — CID 23724012

IUPACmethyl 4-[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(C)CC1CCCN(CCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H29F3N2O3/c1-25(19(27)8-9-20(28)29-2)14-17-6-4-11-26(15-17)12-10-16-5-3-7-18(13-16)21(22,23)24/h3,5,7,13,17H,4,6,8-12,14-15H2,1-2H3
InChIKeySZKBGFKGTVEJCC-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.37
Rot. Bonds8

About methyl 4-[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate

methyl 4-[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate (PubChem CID 23724012) has the molecular formula C21H29F3N2O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is methyl 4-[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate
PubChem CID23724012
Molecular FormulaC21H29F3N2O3
Molecular Weight414.47 g/mol
Exact Mass414.21
IUPAC Namemethyl 4-[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(C)CC1CCCN(CCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H29F3N2O3/c1-25(19(27)8-9-20(28)29-2)14-17-6-4-11-26(15-17)12-10-16-5-3-7-18(13-16)21(22,23)24/h3,5,7,13,17H,4,6,8-12,14-15H2,1-2H3
InChIKeySZKBGFKGTVEJCC-UHFFFAOYSA-N
XLogP3.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate (CID 23724012) is methyl 4-[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate is COC(=O)CCC(=O)N(C)CC1CCCN(CCc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of methyl 4-[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate?
The InChIKey is SZKBGFKGTVEJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O3/c1-25(19(27)8-9-20(28)29-2)14-17-6-4-11-26(15-17)12-10-16-5-3-7-18(13-16)21(22,23)24/h3,5,7,13,17H,4,6,8-12,14-15H2,1-2H3.
What are the key properties of methyl 4-[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate?
methyl 4-[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate has a molecular weight of 414.47 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate is sourced from PubChem (CID 23724012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).