2-[[1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid

C20H19F3N2O2 — CID 70004870

IUPAC2-[[1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid
SMILESCCCC(NC(c1ccc(-c2ccc(C#N)cc2)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H19F3N2O2/c1-2-3-17(19(26)27)25-18(20(21,22)23)16-10-8-15(9-11-16)14-6-4-13(12-24)5-7-14/h4-11,17-18,25H,2-3H2,1H3,(H,26,27)
InChIKeyYPMUZPYHEHWCMI-UHFFFAOYSA-N
MW376.38 g/mol
LogP4.67
Rot. Bonds7

About 2-[[1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid

2-[[1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid (PubChem CID 70004870) has the molecular formula C20H19F3N2O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is 2-[[1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid
PubChem CID70004870
Molecular FormulaC20H19F3N2O2
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name2-[[1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid
SMILESCCCC(NC(c1ccc(-c2ccc(C#N)cc2)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H19F3N2O2/c1-2-3-17(19(26)27)25-18(20(21,22)23)16-10-8-15(9-11-16)14-6-4-13(12-24)5-7-14/h4-11,17-18,25H,2-3H2,1H3,(H,26,27)
InChIKeyYPMUZPYHEHWCMI-UHFFFAOYSA-N
XLogP4.67
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid?
The IUPAC name of 2-[[1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid (CID 70004870) is 2-[[1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid?
The canonical SMILES for 2-[[1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid is CCCC(NC(c1ccc(-c2ccc(C#N)cc2)cc1)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[[1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid?
The InChIKey is YPMUZPYHEHWCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2/c1-2-3-17(19(26)27)25-18(20(21,22)23)16-10-8-15(9-11-16)14-6-4-13(12-24)5-7-14/h4-11,17-18,25H,2-3H2,1H3,(H,26,27).
What are the key properties of 2-[[1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid?
2-[[1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid has a molecular weight of 376.38 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid is sourced from PubChem (CID 70004870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).