2-[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid

C25H24F3NO2 — CID 169221948

IUPAC2-[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CC(c2ccc(C(F)(F)F)cc2)CN(Cc2ccc3ccccc3c2)C1
InChIInChI=1S/C25H24F3NO2/c26-25(27,28)23-9-7-20(8-10-23)22-12-18(13-24(30)31)15-29(16-22)14-17-5-6-19-3-1-2-4-21(19)11-17/h1-11,18,22H,12-16H2,(H,30,31)
InChIKeyMDKFYENNLNDDQA-UHFFFAOYSA-N
MW427.47 g/mol
LogP5.94
Rot. Bonds5

About 2-[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid

2-[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (PubChem CID 169221948) has the molecular formula C25H24F3NO2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 2-[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
PubChem CID169221948
Molecular FormulaC25H24F3NO2
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Name2-[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CC(c2ccc(C(F)(F)F)cc2)CN(Cc2ccc3ccccc3c2)C1
InChIInChI=1S/C25H24F3NO2/c26-25(27,28)23-9-7-20(8-10-23)22-12-18(13-24(30)31)15-29(16-22)14-17-5-6-19-3-1-2-4-21(19)11-17/h1-11,18,22H,12-16H2,(H,30,31)
InChIKeyMDKFYENNLNDDQA-UHFFFAOYSA-N
XLogP5.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
methyl 2-[(3S,5S)-1-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate
CID 163370884
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
2-[1-[(3-cyclopropylphenyl)methyl]azetidin-3-yl]acetic acid
CID 79978496
2-[2-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
CID 76697399
2-[(5R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid
CID 143215690
2-[methyl-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]acetic acid
CID 122042974
cyclopropane;2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
CID 143215802
2-[1-[(3,4-dichlorophenyl)methyl]azetidin-3-yl]acetic acid
CID 64617121

Frequently Asked Questions

What is the IUPAC name of 2-[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (CID 169221948) is 2-[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is O=C(O)CC1CC(c2ccc(C(F)(F)F)cc2)CN(Cc2ccc3ccccc3c2)C1.
What is the InChIKey of 2-[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The InChIKey is MDKFYENNLNDDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO2/c26-25(27,28)23-9-7-20(8-10-23)22-12-18(13-24(30)31)15-29(16-22)14-17-5-6-19-3-1-2-4-21(19)11-17/h1-11,18,22H,12-16H2,(H,30,31).
What are the key properties of 2-[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
2-[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid has a molecular weight of 427.47 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 169221948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).