2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid

C23H23F6NO3 — CID 19960197

IUPAC2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C23H23F6NO3/c24-22(25,26)18-10-16(11-19(12-18)23(27,28)29)14-33-15-21(17-4-2-1-3-5-17)6-8-30(9-7-21)13-20(31)32/h1-5,10-12H,6-9,13-15H2,(H,31,32)
InChIKeyMKRCYIHRHWKZBZ-UHFFFAOYSA-N
MW475.43 g/mol
LogP5.36
Rot. Bonds7

About 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid

2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid (PubChem CID 19960197) has the molecular formula C23H23F6NO3 and a molecular weight of 475.43 g/mol. Its IUPAC name is 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid
PubChem CID19960197
Molecular FormulaC23H23F6NO3
Molecular Weight475.43 g/mol
Exact Mass475.16
IUPAC Name2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C23H23F6NO3/c24-22(25,26)18-10-16(11-19(12-18)23(27,28)29)14-33-15-21(17-4-2-1-3-5-17)6-8-30(9-7-21)13-20(31)32/h1-5,10-12H,6-9,13-15H2,(H,31,32)
InChIKeyMKRCYIHRHWKZBZ-UHFFFAOYSA-N
XLogP5.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.43
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-methylbutanoic acid
CID 87236679
methyl 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]amino]-3-oxopropanoate
CID 10414699
methyl 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]butanoate;hydrochloride
CID 19960232
4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methylsulfonyl-4-phenylpiperidine
CID 10743826
1-[(1-phenylcyclohexyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 71583093
bis[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(3-ethylphenoxy)propan-2-yl] oxalate
CID 57307204
(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-3-phenylazepane
CID 71583096
(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazepane
CID 11654898
2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetic acid
CID 10141196
3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-N-(4-chlorophenyl)-3-phenylpiperidine-1-carboxamide
CID 42646198
4-[[3-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpiperidine
CID 58993583
3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)aniline
CID 143563799

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid (CID 19960197) is 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid is O=C(O)CN1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1.
What is the InChIKey of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid?
The InChIKey is MKRCYIHRHWKZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6NO3/c24-22(25,26)18-10-16(11-19(12-18)23(27,28)29)14-33-15-21(17-4-2-1-3-5-17)6-8-30(9-7-21)13-20(31)32/h1-5,10-12H,6-9,13-15H2,(H,31,32).
What are the key properties of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid?
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid has a molecular weight of 475.43 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid is sourced from PubChem (CID 19960197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).