2-[(2S)-4-[4-(3,4,5-trifluorophenyl)benzoyl]morpholin-2-yl]acetic acid

C19H16F3NO4 — CID 124702697

IUPAC2-[(2S)-4-[4-(3,4,5-trifluorophenyl)benzoyl]morpholin-2-yl]acetic acid
SMILESO=C(O)C[C@H]1CN(C(=O)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)CCO1
InChIInChI=1S/C19H16F3NO4/c20-15-7-13(8-16(21)18(15)22)11-1-3-12(4-2-11)19(26)23-5-6-27-14(10-23)9-17(24)25/h1-4,7-8,14H,5-6,9-10H2,(H,24,25)/t14-/m0/s1
InChIKeyTXLIHOPGEHHXMK-AWEZNQCLSA-N
MW379.33 g/mol
LogP3.09
Rot. Bonds4

About 2-[(2S)-4-[4-(3,4,5-trifluorophenyl)benzoyl]morpholin-2-yl]acetic acid

2-[(2S)-4-[4-(3,4,5-trifluorophenyl)benzoyl]morpholin-2-yl]acetic acid (PubChem CID 124702697) has the molecular formula C19H16F3NO4 and a molecular weight of 379.33 g/mol. Its IUPAC name is 2-[(2S)-4-[4-(3,4,5-trifluorophenyl)benzoyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-4-[4-(3,4,5-trifluorophenyl)benzoyl]morpholin-2-yl]acetic acid
PubChem CID124702697
Molecular FormulaC19H16F3NO4
Molecular Weight379.33 g/mol
Exact Mass379.10
IUPAC Name2-[(2S)-4-[4-(3,4,5-trifluorophenyl)benzoyl]morpholin-2-yl]acetic acid
SMILESO=C(O)C[C@H]1CN(C(=O)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)CCO1
InChIInChI=1S/C19H16F3NO4/c20-15-7-13(8-16(21)18(15)22)11-1-3-12(4-2-11)19(26)23-5-6-27-14(10-23)9-17(24)25/h1-4,7-8,14H,5-6,9-10H2,(H,24,25)/t14-/m0/s1
InChIKeyTXLIHOPGEHHXMK-AWEZNQCLSA-N
XLogP3.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-amino-3-fluorobenzoyl)morpholin-2-yl]acetic acid
CID 66434587
2-[4-(3-fluoro-4-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66421551
2-[4-(3,4-dimethylbenzoyl)morpholin-2-yl]acetic acid
CID 66433602
2-[4-(4-fluoronaphthalene-2-carbonyl)morpholin-2-yl]acetic acid
CID 167893929
2-[4-(2,6-difluoro-3-methylbenzoyl)morpholin-2-yl]acetic acid
CID 82798384
2-[(2S)-4-[3-fluoro-4-(4-fluoro-2-methylphenyl)benzoyl]morpholin-2-yl]acetic acid
CID 124695396
2-[4-(3-iodo-4-methylbenzoyl)morpholin-2-yl]acetic acid
CID 119247963
2-[(2R)-4-(2,5-difluoro-4-methylbenzoyl)morpholin-2-yl]acetic acid
CID 124695384
2-[4-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]morpholin-2-yl]acetic acid
CID 119247842
2-[4-(6-chloropyridine-3-carbonyl)morpholin-2-yl]acetic acid
CID 66420959
2-[(2S)-4-[5-(4-fluorophenyl)-1-methylpyrrole-2-carbonyl]morpholin-2-yl]acetic acid
CID 125153681
2-[4-[1-(4-methylbenzoyl)piperidine-3-carbonyl]morpholin-2-yl]acetic acid
CID 119247976

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[4-(3,4,5-trifluorophenyl)benzoyl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-4-[4-(3,4,5-trifluorophenyl)benzoyl]morpholin-2-yl]acetic acid (CID 124702697) is 2-[(2S)-4-[4-(3,4,5-trifluorophenyl)benzoyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-4-[4-(3,4,5-trifluorophenyl)benzoyl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-4-[4-(3,4,5-trifluorophenyl)benzoyl]morpholin-2-yl]acetic acid is O=C(O)C[C@H]1CN(C(=O)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)CCO1.
What is the InChIKey of 2-[(2S)-4-[4-(3,4,5-trifluorophenyl)benzoyl]morpholin-2-yl]acetic acid?
The InChIKey is TXLIHOPGEHHXMK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H16F3NO4/c20-15-7-13(8-16(21)18(15)22)11-1-3-12(4-2-11)19(26)23-5-6-27-14(10-23)9-17(24)25/h1-4,7-8,14H,5-6,9-10H2,(H,24,25)/t14-/m0/s1.
What are the key properties of 2-[(2S)-4-[4-(3,4,5-trifluorophenyl)benzoyl]morpholin-2-yl]acetic acid?
2-[(2S)-4-[4-(3,4,5-trifluorophenyl)benzoyl]morpholin-2-yl]acetic acid has a molecular weight of 379.33 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[4-(3,4,5-trifluorophenyl)benzoyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 124702697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).