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

C21H27F3N2O4 — CID 25312971

IUPAC2-[(3R,4S)-3-(2-morpholin-4-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]1CCN1CCOCC1
InChIInChI=1S/C21H27F3N2O4/c22-21(23,24)18-3-1-15(2-4-18)20(29)26-8-6-16(13-19(27)28)17(14-26)5-7-25-9-11-30-12-10-25/h1-4,16-17H,5-14H2,(H,27,28)/t16-,17-/m0/s1
InChIKeyVYMRAZQEOMWNTK-IRXDYDNUSA-N
MW428.45 g/mol
LogP2.98
Rot. Bonds6

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

2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid (PubChem CID 25312971) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
PubChem CID25312971
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name2-[(3R,4S)-3-(2-morpholin-4-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]1CCN1CCOCC1
InChIInChI=1S/C21H27F3N2O4/c22-21(23,24)18-3-1-15(2-4-18)20(29)26-8-6-16(13-19(27)28)17(14-26)5-7-25-9-11-30-12-10-25/h1-4,16-17H,5-14H2,(H,27,28)/t16-,17-/m0/s1
InChIKeyVYMRAZQEOMWNTK-IRXDYDNUSA-N
XLogP2.98
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid (CID 25312971) is 2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-(2-morpholin-4-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]1CCN1CCOCC1.
What is the InChIKey of 2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
The InChIKey is VYMRAZQEOMWNTK-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H27F3N2O4/c22-21(23,24)18-3-1-15(2-4-18)20(29)26-8-6-16(13-19(27)28)17(14-26)5-7-25-9-11-30-12-10-25/h1-4,16-17H,5-14H2,(H,27,28)/t16-,17-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid has a molecular weight of 428.45 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 25312971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).