2-[(3R,4S)-3-ethyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid

C17H21F3N2O3 — CID 11912405

IUPAC2-[(3R,4S)-3-ethyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
SMILESCC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)O
InChIInChI=1S/C17H21F3N2O3/c1-2-11-10-22(7-6-12(11)8-15(23)24)16(25)21-14-5-3-4-13(9-14)17(18,19)20/h3-5,9,11-12H,2,6-8,10H2,1H3,(H,21,25)(H,23,24)/t11-,12-/m0/s1
InChIKeyFPZIQSCJZCUDSB-RYUDHWBXSA-N
MW358.36 g/mol
LogP4.06
Rot. Bonds4

About 2-[(3R,4S)-3-ethyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-3-ethyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid (PubChem CID 11912405) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 2-[(3R,4S)-3-ethyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-ethyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
PubChem CID11912405
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name2-[(3R,4S)-3-ethyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
SMILESCC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)O
InChIInChI=1S/C17H21F3N2O3/c1-2-11-10-22(7-6-12(11)8-15(23)24)16(25)21-14-5-3-4-13(9-14)17(18,19)20/h3-5,9,11-12H,2,6-8,10H2,1H3,(H,21,25)(H,23,24)/t11-,12-/m0/s1
InChIKeyFPZIQSCJZCUDSB-RYUDHWBXSA-N
XLogP4.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-ethyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-ethyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid (CID 11912405) is 2-[(3R,4S)-3-ethyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-ethyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-ethyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid is CC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,4S)-3-ethyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
The InChIKey is FPZIQSCJZCUDSB-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-2-11-10-22(7-6-12(11)8-15(23)24)16(25)21-14-5-3-4-13(9-14)17(18,19)20/h3-5,9,11-12H,2,6-8,10H2,1H3,(H,21,25)(H,23,24)/t11-,12-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-ethyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-ethyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid has a molecular weight of 358.36 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-ethyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 11912405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).