2-[(2R,4S)-1-[(2-chlorophenyl)methyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid

C21H23ClF3NO2 — CID 70327667

IUPAC2-[(2R,4S)-1-[(2-chlorophenyl)methyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@H]1CCN(Cc2ccccc2Cl)[C@@H](C2C=CC(C(F)(F)F)=CC2)C1
InChIInChI=1S/C21H23ClF3NO2/c22-18-4-2-1-3-16(18)13-26-10-9-14(12-20(27)28)11-19(26)15-5-7-17(8-6-15)21(23,24)25/h1-5,7-8,14-15,19H,6,9-13H2,(H,27,28)/t14-,15?,19+/m0/s1
InChIKeyJAKUUGGMMXUGQC-CTHAPGQVSA-N
MW413.87 g/mol
LogP5.46
Rot. Bonds5

About 2-[(2R,4S)-1-[(2-chlorophenyl)methyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid

2-[(2R,4S)-1-[(2-chlorophenyl)methyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid (PubChem CID 70327667) has the molecular formula C21H23ClF3NO2 and a molecular weight of 413.87 g/mol. Its IUPAC name is 2-[(2R,4S)-1-[(2-chlorophenyl)methyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4S)-1-[(2-chlorophenyl)methyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid
PubChem CID70327667
Molecular FormulaC21H23ClF3NO2
Molecular Weight413.87 g/mol
Exact Mass413.14
IUPAC Name2-[(2R,4S)-1-[(2-chlorophenyl)methyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@H]1CCN(Cc2ccccc2Cl)[C@@H](C2C=CC(C(F)(F)F)=CC2)C1
InChIInChI=1S/C21H23ClF3NO2/c22-18-4-2-1-3-16(18)13-26-10-9-14(12-20(27)28)11-19(26)15-5-7-17(8-6-15)21(23,24)25/h1-5,7-8,14-15,19H,6,9-13H2,(H,27,28)/t14-,15?,19+/m0/s1
InChIKeyJAKUUGGMMXUGQC-CTHAPGQVSA-N
XLogP5.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.87
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-1-[(2-chlorophenyl)methyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(2R,4S)-1-[(2-chlorophenyl)methyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid (CID 70327667) is 2-[(2R,4S)-1-[(2-chlorophenyl)methyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4S)-1-[(2-chlorophenyl)methyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2R,4S)-1-[(2-chlorophenyl)methyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid is O=C(O)C[C@H]1CCN(Cc2ccccc2Cl)[C@@H](C2C=CC(C(F)(F)F)=CC2)C1.
What is the InChIKey of 2-[(2R,4S)-1-[(2-chlorophenyl)methyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid?
The InChIKey is JAKUUGGMMXUGQC-CTHAPGQVSA-N. The full InChI is InChI=1S/C21H23ClF3NO2/c22-18-4-2-1-3-16(18)13-26-10-9-14(12-20(27)28)11-19(26)15-5-7-17(8-6-15)21(23,24)25/h1-5,7-8,14-15,19H,6,9-13H2,(H,27,28)/t14-,15?,19+/m0/s1.
What are the key properties of 2-[(2R,4S)-1-[(2-chlorophenyl)methyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid?
2-[(2R,4S)-1-[(2-chlorophenyl)methyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid has a molecular weight of 413.87 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-1-[(2-chlorophenyl)methyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 70327667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).