2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid

C21H22F3NO2 — CID 42641648

IUPAC2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCCC(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H22F3NO2/c22-21(23,24)18-10-8-16(9-11-18)20(15-5-2-1-3-6-15)17-7-4-12-25(13-17)14-19(26)27/h1-3,5-6,8-11,17,20H,4,7,12-14H2,(H,26,27)
InChIKeyVPFGBAXWFTYJNO-UHFFFAOYSA-N
MW377.41 g/mol
LogP4.63
Rot. Bonds5

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

2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid (PubChem CID 42641648) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
PubChem CID42641648
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCCC(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H22F3NO2/c22-21(23,24)18-10-8-16(9-11-18)20(15-5-2-1-3-6-15)17-7-4-12-25(13-17)14-19(26)27/h1-3,5-6,8-11,17,20H,4,7,12-14H2,(H,26,27)
InChIKeyVPFGBAXWFTYJNO-UHFFFAOYSA-N
XLogP4.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid (CID 42641648) is 2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid is O=C(O)CN1CCCC(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid?
The InChIKey is VPFGBAXWFTYJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO2/c22-21(23,24)18-10-8-16(9-11-18)20(15-5-2-1-3-6-15)17-7-4-12-25(13-17)14-19(26)27/h1-3,5-6,8-11,17,20H,4,7,12-14H2,(H,26,27).
What are the key properties of 2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid?
2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 377.41 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 42641648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).