methyl 2-[5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]butanoate

C25H27F6NO2 — CID 169221962

IUPACmethyl 2-[5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]butanoate
SMILESCCC(C(=O)OC)C1CC(c2ccc(C(F)(F)F)cc2)CN(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C25H27F6NO2/c1-3-22(23(33)34-2)19-12-18(17-6-10-21(11-7-17)25(29,30)31)14-32(15-19)13-16-4-8-20(9-5-16)24(26,27)28/h4-11,18-19,22H,3,12-15H2,1-2H3
InChIKeyKSQUZSHAFYNAAG-UHFFFAOYSA-N
MW487.48 g/mol
LogP6.53
Rot. Bonds6

About methyl 2-[5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]butanoate

methyl 2-[5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]butanoate (PubChem CID 169221962) has the molecular formula C25H27F6NO2 and a molecular weight of 487.48 g/mol. Its IUPAC name is methyl 2-[5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]butanoate
PubChem CID169221962
Molecular FormulaC25H27F6NO2
Molecular Weight487.48 g/mol
Exact Mass487.19
IUPAC Namemethyl 2-[5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]butanoate
SMILESCCC(C(=O)OC)C1CC(c2ccc(C(F)(F)F)cc2)CN(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C25H27F6NO2/c1-3-22(23(33)34-2)19-12-18(17-6-10-21(11-7-17)25(29,30)31)14-32(15-19)13-16-4-8-20(9-5-16)24(26,27)28/h4-11,18-19,22H,3,12-15H2,1-2H3
InChIKeyKSQUZSHAFYNAAG-UHFFFAOYSA-N
XLogP6.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.48
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
ethyl 2-[(3R,5R)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetate
CID 169098527
ethyl 2-[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetate
CID 169221938
1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 112630040
3-(4-methylidenehexan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 167080874
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122121535
methyl (2S)-2-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]pentanoate
CID 87681108
2-methylbutane;methyl 2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetate
CID 143215711
2-[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 169221948

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]butanoate?
The IUPAC name of methyl 2-[5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]butanoate (CID 169221962) is methyl 2-[5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]butanoate.
What is the SMILES notation for methyl 2-[5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]butanoate?
The canonical SMILES for methyl 2-[5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]butanoate is CCC(C(=O)OC)C1CC(c2ccc(C(F)(F)F)cc2)CN(Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of methyl 2-[5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]butanoate?
The InChIKey is KSQUZSHAFYNAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6NO2/c1-3-22(23(33)34-2)19-12-18(17-6-10-21(11-7-17)25(29,30)31)14-32(15-19)13-16-4-8-20(9-5-16)24(26,27)28/h4-11,18-19,22H,3,12-15H2,1-2H3.
What are the key properties of methyl 2-[5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]butanoate?
methyl 2-[5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]butanoate has a molecular weight of 487.48 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]butanoate is sourced from PubChem (CID 169221962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).