methyl 2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetate

C23H23F6NO3 — CID 10624372

IUPACmethyl 2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C23H23F6NO3/c1-32-20(31)13-30-9-5-8-19(21(30)16-6-3-2-4-7-16)33-14-15-10-17(22(24,25)26)12-18(11-15)23(27,28)29/h2-4,6-7,10-12,19,21H,5,8-9,13-14H2,1H3/t19-,21?/m0/s1
InChIKeyTXKRGEZLDVMKKQ-ZQRQZVKFSA-N
MW475.43 g/mol
LogP5.62
Rot. Bonds6

About methyl 2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetate

methyl 2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetate (PubChem CID 10624372) has the molecular formula C23H23F6NO3 and a molecular weight of 475.43 g/mol. Its IUPAC name is methyl 2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetate
PubChem CID10624372
Molecular FormulaC23H23F6NO3
Molecular Weight475.43 g/mol
Exact Mass475.16
IUPAC Namemethyl 2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C23H23F6NO3/c1-32-20(31)13-30-9-5-8-19(21(30)16-6-3-2-4-7-16)33-14-15-10-17(22(24,25)26)12-18(11-15)23(27,28)29/h2-4,6-7,10-12,19,21H,5,8-9,13-14H2,1H3/t19-,21?/m0/s1
InChIKeyTXKRGEZLDVMKKQ-ZQRQZVKFSA-N
XLogP5.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.43
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 44346438
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CID 10140125
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CID 10230370
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CID 10300825
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CID 10302076
CID 10302076

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetate?
The IUPAC name of methyl 2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetate (CID 10624372) is methyl 2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetate is COC(=O)CN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1.
What is the InChIKey of methyl 2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetate?
The InChIKey is TXKRGEZLDVMKKQ-ZQRQZVKFSA-N. The full InChI is InChI=1S/C23H23F6NO3/c1-32-20(31)13-30-9-5-8-19(21(30)16-6-3-2-4-7-16)33-14-15-10-17(22(24,25)26)12-18(11-15)23(27,28)29/h2-4,6-7,10-12,19,21H,5,8-9,13-14H2,1H3/t19-,21?/m0/s1.
What are the key properties of methyl 2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetate?
methyl 2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetate has a molecular weight of 475.43 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetate is sourced from PubChem (CID 10624372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).