3-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enoic acid

C22H22F3NO2 — CID 66772776

IUPAC3-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enoic acid
SMILESO=C(O)C=CC1(c2cccc(C(F)(F)F)c2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H22F3NO2/c23-22(24,25)19-8-4-7-18(15-19)21(10-9-20(27)28)11-13-26(14-12-21)16-17-5-2-1-3-6-17/h1-10,15H,11-14,16H2,(H,27,28)
InChIKeyARRGJEGSXGSDSJ-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.88
Rot. Bonds5

About 3-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enoic acid

3-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enoic acid (PubChem CID 66772776) has the molecular formula C22H22F3NO2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 3-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enoic acid
PubChem CID66772776
Molecular FormulaC22H22F3NO2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name3-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enoic acid
SMILESO=C(O)C=CC1(c2cccc(C(F)(F)F)c2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H22F3NO2/c23-22(24,25)19-8-4-7-18(15-19)21(10-9-20(27)28)11-13-26(14-12-21)16-17-5-2-1-3-6-17/h1-10,15H,11-14,16H2,(H,27,28)
InChIKeyARRGJEGSXGSDSJ-UHFFFAOYSA-N
XLogP4.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl-methylcarbamic acid
CID 67542716
[1-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid
CID 69218791
methyl (E)-3-(1-benzyl-4-phenylpiperidin-4-yl)prop-2-enoate
CID 20608997
4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 63125005
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 63147825
1-[(1-phenylpyrrol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 10597114
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
1-(furan-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 3784702
(3S)-8-benzyl-4-[3-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658644
1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18093901
2-(1-benzyl-4-hydroxypiperidin-4-yl)-2,2-difluoroacetic acid
CID 62399064
2-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 10948807

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enoic acid (CID 66772776) is 3-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enoic acid is O=C(O)C=CC1(c2cccc(C(F)(F)F)c2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enoic acid?
The InChIKey is ARRGJEGSXGSDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO2/c23-22(24,25)19-8-4-7-18(15-19)21(10-9-20(27)28)11-13-26(14-12-21)16-17-5-2-1-3-6-17/h1-10,15H,11-14,16H2,(H,27,28).
What are the key properties of 3-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enoic acid?
3-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enoic acid has a molecular weight of 389.42 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enoic acid is sourced from PubChem (CID 66772776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).