(2R)-2-(4-chlorophenyl)-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]acetic acid

C18H15ClF3NO4 — CID 10069650

IUPAC(2R)-2-(4-chlorophenyl)-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]acetic acid
SMILESCOC(C(=O)N[C@@H](C(=O)O)c1ccc(Cl)cc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H15ClF3NO4/c1-27-17(18(20,21)22,12-5-3-2-4-6-12)16(26)23-14(15(24)25)11-7-9-13(19)10-8-11/h2-10,14H,1H3,(H,23,26)(H,24,25)/t14-,17?/m1/s1
InChIKeyHDFGRAMTHVJZFR-XPCCGILXSA-N
MW401.77 g/mol
LogP3.69
Rot. Bonds6

About (2R)-2-(4-chlorophenyl)-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]acetic acid

(2R)-2-(4-chlorophenyl)-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]acetic acid (PubChem CID 10069650) has the molecular formula C18H15ClF3NO4 and a molecular weight of 401.77 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]acetic acid.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]acetic acid
PubChem CID10069650
Molecular FormulaC18H15ClF3NO4
Molecular Weight401.77 g/mol
Exact Mass401.06
IUPAC Name(2R)-2-(4-chlorophenyl)-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]acetic acid
SMILESCOC(C(=O)N[C@@H](C(=O)O)c1ccc(Cl)cc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H15ClF3NO4/c1-27-17(18(20,21)22,12-5-3-2-4-6-12)16(26)23-14(15(24)25)11-7-9-13(19)10-8-11/h2-10,14H,1H3,(H,23,26)(H,24,25)/t14-,17?/m1/s1
InChIKeyHDFGRAMTHVJZFR-XPCCGILXSA-N
XLogP3.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]acetic acid?
The IUPAC name of (2R)-2-(4-chlorophenyl)-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]acetic acid (CID 10069650) is (2R)-2-(4-chlorophenyl)-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]acetic acid.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]acetic acid?
The canonical SMILES for (2R)-2-(4-chlorophenyl)-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]acetic acid is COC(C(=O)N[C@@H](C(=O)O)c1ccc(Cl)cc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2R)-2-(4-chlorophenyl)-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]acetic acid?
The InChIKey is HDFGRAMTHVJZFR-XPCCGILXSA-N. The full InChI is InChI=1S/C18H15ClF3NO4/c1-27-17(18(20,21)22,12-5-3-2-4-6-12)16(26)23-14(15(24)25)11-7-9-13(19)10-8-11/h2-10,14H,1H3,(H,23,26)(H,24,25)/t14-,17?/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]acetic acid?
(2R)-2-(4-chlorophenyl)-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]acetic acid has a molecular weight of 401.77 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]acetic acid is sourced from PubChem (CID 10069650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).