ethyl 2-[(3R,5R)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetate

C24H24F7NO2 — CID 169098527

IUPACethyl 2-[(3R,5R)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@H](c2ccc(C(F)(F)F)c(F)c2)CN(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H24F7NO2/c1-2-34-22(33)10-16-9-18(17-5-8-20(21(25)11-17)24(29,30)31)14-32(13-16)12-15-3-6-19(7-4-15)23(26,27)28/h3-8,11,16,18H,2,9-10,12-14H2,1H3/t16-,18+/m1/s1
InChIKeySWAOYPLSNXIILD-AEFFLSMTSA-N
MW491.45 g/mol
LogP6.42
Rot. Bonds6

About ethyl 2-[(3R,5R)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetate

ethyl 2-[(3R,5R)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetate (PubChem CID 169098527) has the molecular formula C24H24F7NO2 and a molecular weight of 491.45 g/mol. Its IUPAC name is ethyl 2-[(3R,5R)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R,5R)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetate
PubChem CID169098527
Molecular FormulaC24H24F7NO2
Molecular Weight491.45 g/mol
Exact Mass491.17
IUPAC Nameethyl 2-[(3R,5R)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@H](c2ccc(C(F)(F)F)c(F)c2)CN(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H24F7NO2/c1-2-34-22(33)10-16-9-18(17-5-8-20(21(25)11-17)24(29,30)31)14-32(13-16)12-15-3-6-19(7-4-15)23(26,27)28/h3-8,11,16,18H,2,9-10,12-14H2,1H3/t16-,18+/m1/s1
InChIKeySWAOYPLSNXIILD-AEFFLSMTSA-N
XLogP6.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.45
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[(3R,5R)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetate
CID 169221938
methyl 2-[(3S,5S)-1-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate
CID 163370884
2-[5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetic acid
CID 169221936
methyl 2-[1-[[4-(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethylsulfonyloxy)phenyl]piperidin-3-yl]acetate
CID 175732931
methyl 2-[(3S,5S)-1-[[4-(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethylsulfonyloxy)phenyl]piperidin-3-yl]acetate
CID 170542049
2-[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 169221948
methyl 2-[5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]butanoate
CID 169221962
methyl 2-[(3S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate
CID 162552661
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
CID 2838402
ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate
CID 107289959
ethyl 2-[5-chloro-2-(trifluoromethyl)phenyl]acetate
CID 66765121
(1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133130257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,5R)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3R,5R)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetate (CID 169098527) is ethyl 2-[(3R,5R)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R,5R)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3R,5R)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetate is CCOC(=O)C[C@H]1C[C@H](c2ccc(C(F)(F)F)c(F)c2)CN(Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of ethyl 2-[(3R,5R)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetate?
The InChIKey is SWAOYPLSNXIILD-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H24F7NO2/c1-2-34-22(33)10-16-9-18(17-5-8-20(21(25)11-17)24(29,30)31)14-32(13-16)12-15-3-6-19(7-4-15)23(26,27)28/h3-8,11,16,18H,2,9-10,12-14H2,1H3/t16-,18+/m1/s1.
What are the key properties of ethyl 2-[(3R,5R)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetate?
ethyl 2-[(3R,5R)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetate has a molecular weight of 491.45 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,5R)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetate is sourced from PubChem (CID 169098527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).