2-[(3R,4S)-3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid

C22H29F3N2O3 — CID 28959732

IUPAC2-[(3R,4S)-3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1CCN1CCCCC1
InChIInChI=1S/C22H29F3N2O3/c23-22(24,25)19-6-4-16(5-7-19)21(30)27-13-9-17(14-20(28)29)18(15-27)8-12-26-10-2-1-3-11-26/h4-7,17-18H,1-3,8-15H2,(H,28,29)/t17-,18-/m0/s1
InChIKeyVIAKMIYXYWSUEI-ROUUACIJSA-N
MW426.48 g/mol
LogP4.13
Rot. Bonds6

About 2-[(3R,4S)-3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid (PubChem CID 28959732) has the molecular formula C22H29F3N2O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-[(3R,4S)-3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
PubChem CID28959732
Molecular FormulaC22H29F3N2O3
Molecular Weight426.48 g/mol
Exact Mass426.21
IUPAC Name2-[(3R,4S)-3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1CCN1CCCCC1
InChIInChI=1S/C22H29F3N2O3/c23-22(24,25)19-6-4-16(5-7-19)21(30)27-13-9-17(14-20(28)29)18(15-27)8-12-26-10-2-1-3-11-26/h4-7,17-18H,1-3,8-15H2,(H,28,29)/t17-,18-/m0/s1
InChIKeyVIAKMIYXYWSUEI-ROUUACIJSA-N
XLogP4.13
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid (CID 28959732) is 2-[(3R,4S)-3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1CCN1CCCCC1.
What is the InChIKey of 2-[(3R,4S)-3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
The InChIKey is VIAKMIYXYWSUEI-ROUUACIJSA-N. The full InChI is InChI=1S/C22H29F3N2O3/c23-22(24,25)19-6-4-16(5-7-19)21(30)27-13-9-17(14-20(28)29)18(15-27)8-12-26-10-2-1-3-11-26/h4-7,17-18H,1-3,8-15H2,(H,28,29)/t17-,18-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid has a molecular weight of 426.48 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).