2-[4-[methyl-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]naphthalen-1-yl]oxyacetic acid

C28H25F3N2O3 — CID 11202730

IUPAC2-[4-[methyl-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]naphthalen-1-yl]oxyacetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)ccc1C(C)N(C)c1ccc(OCC(=O)O)c2ccccc12
InChIInChI=1S/C28H25F3N2O3/c1-17-21(12-13-24(32-17)19-8-10-20(11-9-19)28(29,30)31)18(2)33(3)25-14-15-26(36-16-27(34)35)23-7-5-4-6-22(23)25/h4-15,18H,16H2,1-3H3,(H,34,35)
InChIKeyCAUYYKFHGTUCJG-UHFFFAOYSA-N
MW494.51 g/mol
LogP6.89
Rot. Bonds7

About 2-[4-[methyl-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]naphthalen-1-yl]oxyacetic acid

2-[4-[methyl-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]naphthalen-1-yl]oxyacetic acid (PubChem CID 11202730) has the molecular formula C28H25F3N2O3 and a molecular weight of 494.51 g/mol. Its IUPAC name is 2-[4-[methyl-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]naphthalen-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-[methyl-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]naphthalen-1-yl]oxyacetic acid
PubChem CID11202730
Molecular FormulaC28H25F3N2O3
Molecular Weight494.51 g/mol
Exact Mass494.18
IUPAC Name2-[4-[methyl-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]naphthalen-1-yl]oxyacetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)ccc1C(C)N(C)c1ccc(OCC(=O)O)c2ccccc12
InChIInChI=1S/C28H25F3N2O3/c1-17-21(12-13-24(32-17)19-8-10-20(11-9-19)28(29,30)31)18(2)33(3)25-14-15-26(36-16-27(34)35)23-7-5-4-6-22(23)25/h4-15,18H,16H2,1-3H3,(H,34,35)
InChIKeyCAUYYKFHGTUCJG-UHFFFAOYSA-N
XLogP6.89
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]naphthalen-1-yl]oxyacetic acid?
The IUPAC name of 2-[4-[methyl-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]naphthalen-1-yl]oxyacetic acid (CID 11202730) is 2-[4-[methyl-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]naphthalen-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-[methyl-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]naphthalen-1-yl]oxyacetic acid?
The canonical SMILES for 2-[4-[methyl-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]naphthalen-1-yl]oxyacetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)ccc1C(C)N(C)c1ccc(OCC(=O)O)c2ccccc12.
What is the InChIKey of 2-[4-[methyl-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]naphthalen-1-yl]oxyacetic acid?
The InChIKey is CAUYYKFHGTUCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O3/c1-17-21(12-13-24(32-17)19-8-10-20(11-9-19)28(29,30)31)18(2)33(3)25-14-15-26(36-16-27(34)35)23-7-5-4-6-22(23)25/h4-15,18H,16H2,1-3H3,(H,34,35).
What are the key properties of 2-[4-[methyl-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]naphthalen-1-yl]oxyacetic acid?
2-[4-[methyl-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]naphthalen-1-yl]oxyacetic acid has a molecular weight of 494.51 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]naphthalen-1-yl]oxyacetic acid is sourced from PubChem (CID 11202730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).