(2R)-2-amino-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentanoic acid

C18H21F3N4O2 — CID 138544813

IUPAC(2R)-2-amino-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentanoic acid
SMILESCC(C)(C[C@](N)(C(=O)O)c1ccc(-c2cnn(C3CC3)n2)cc1)C(F)(F)F
InChIInChI=1S/C18H21F3N4O2/c1-16(2,18(19,20)21)10-17(22,15(26)27)12-5-3-11(4-6-12)14-9-23-25(24-14)13-7-8-13/h3-6,9,13H,7-8,10,22H2,1-2H3,(H,26,27)/t17-/m1/s1
InChIKeyFVRJAEKHYRBQHS-QGZVFWFLSA-N
MW382.39 g/mol
LogP3.50
Rot. Bonds6

About (2R)-2-amino-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentanoic acid

(2R)-2-amino-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentanoic acid (PubChem CID 138544813) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is (2R)-2-amino-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentanoic acid
PubChem CID138544813
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name(2R)-2-amino-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentanoic acid
SMILESCC(C)(C[C@](N)(C(=O)O)c1ccc(-c2cnn(C3CC3)n2)cc1)C(F)(F)F
InChIInChI=1S/C18H21F3N4O2/c1-16(2,18(19,20)21)10-17(22,15(26)27)12-5-3-11(4-6-12)14-9-23-25(24-14)13-7-8-13/h3-6,9,13H,7-8,10,22H2,1-2H3,(H,26,27)/t17-/m1/s1
InChIKeyFVRJAEKHYRBQHS-QGZVFWFLSA-N
XLogP3.50
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentanoic acid?
The IUPAC name of (2R)-2-amino-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentanoic acid (CID 138544813) is (2R)-2-amino-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentanoic acid.
What is the SMILES notation for (2R)-2-amino-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentanoic acid?
The canonical SMILES for (2R)-2-amino-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentanoic acid is CC(C)(C[C@](N)(C(=O)O)c1ccc(-c2cnn(C3CC3)n2)cc1)C(F)(F)F.
What is the InChIKey of (2R)-2-amino-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentanoic acid?
The InChIKey is FVRJAEKHYRBQHS-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-16(2,18(19,20)21)10-17(22,15(26)27)12-5-3-11(4-6-12)14-9-23-25(24-14)13-7-8-13/h3-6,9,13H,7-8,10,22H2,1-2H3,(H,26,27)/t17-/m1/s1.
What are the key properties of (2R)-2-amino-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentanoic acid?
(2R)-2-amino-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentanoic acid has a molecular weight of 382.39 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentanoic acid is sourced from PubChem (CID 138544813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).