methyl 2-[(3S,5S)-1-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate

C22H23ClF3NO2 — CID 163370884

IUPACmethyl 2-[(3S,5S)-1-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)CN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H23ClF3NO2/c1-29-21(28)11-16-10-18(17-4-6-19(7-5-17)22(24,25)26)14-27(13-16)12-15-2-8-20(23)9-3-15/h2-9,16,18H,10-14H2,1H3/t16-,18+/m0/s1
InChIKeyZMRHXHZLRLOTRZ-FUHWJXTLSA-N
MW425.88 g/mol
LogP5.53
Rot. Bonds5

About methyl 2-[(3S,5S)-1-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate

methyl 2-[(3S,5S)-1-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate (PubChem CID 163370884) has the molecular formula C22H23ClF3NO2 and a molecular weight of 425.88 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-1-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-1-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate
PubChem CID163370884
Molecular FormulaC22H23ClF3NO2
Molecular Weight425.88 g/mol
Exact Mass425.14
IUPAC Namemethyl 2-[(3S,5S)-1-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)CN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H23ClF3NO2/c1-29-21(28)11-16-10-18(17-4-6-19(7-5-17)22(24,25)26)14-27(13-16)12-15-2-8-20(23)9-3-15/h2-9,16,18H,10-14H2,1H3/t16-,18+/m0/s1
InChIKeyZMRHXHZLRLOTRZ-FUHWJXTLSA-N
XLogP5.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.88
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetic acid
CID 169221936
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
methyl 2-[5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]butanoate
CID 169221962
2-[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 169221948
3-(4-chlorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 167080813
2-methylbutane;methyl 2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetate
CID 143215711
methyl 2-[(3S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate
CID 162552661
ethane;methyl 2-[2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 143569533
methyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980816

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-1-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,5S)-1-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate (CID 163370884) is methyl 2-[(3S,5S)-1-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5S)-1-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5S)-1-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate is COC(=O)C[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)CN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of methyl 2-[(3S,5S)-1-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate?
The InChIKey is ZMRHXHZLRLOTRZ-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H23ClF3NO2/c1-29-21(28)11-16-10-18(17-4-6-19(7-5-17)22(24,25)26)14-27(13-16)12-15-2-8-20(23)9-3-15/h2-9,16,18H,10-14H2,1H3/t16-,18+/m0/s1.
What are the key properties of methyl 2-[(3S,5S)-1-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate?
methyl 2-[(3S,5S)-1-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate has a molecular weight of 425.88 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5S)-1-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate is sourced from PubChem (CID 163370884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).