2-[(3S)-6-[[3-(6-methoxy-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C25H23F3N2O4 — CID 68757052

IUPAC2-[(3S)-6-[[3-(6-methoxy-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCOc1ccc(-c2c(C(F)(F)F)ccc(CNc3ccc4c(c3)OC[C@H]4CC(=O)O)c2C)cn1
InChIInChI=1S/C25H23F3N2O4/c1-14-15(11-29-18-5-6-19-17(9-23(31)32)13-34-21(19)10-18)3-7-20(25(26,27)28)24(14)16-4-8-22(33-2)30-12-16/h3-8,10,12,17,29H,9,11,13H2,1-2H3,(H,31,32)/t17-/m1/s1
InChIKeyBKQBUIWHBJHQGI-QGZVFWFLSA-N
MW472.46 g/mol
LogP5.65
Rot. Bonds7

About 2-[(3S)-6-[[3-(6-methoxy-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[3-(6-methoxy-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 68757052) has the molecular formula C25H23F3N2O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is 2-[(3S)-6-[[3-(6-methoxy-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[3-(6-methoxy-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID68757052
Molecular FormulaC25H23F3N2O4
Molecular Weight472.46 g/mol
Exact Mass472.16
IUPAC Name2-[(3S)-6-[[3-(6-methoxy-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCOc1ccc(-c2c(C(F)(F)F)ccc(CNc3ccc4c(c3)OC[C@H]4CC(=O)O)c2C)cn1
InChIInChI=1S/C25H23F3N2O4/c1-14-15(11-29-18-5-6-19-17(9-23(31)32)13-34-21(19)10-18)3-7-20(25(26,27)28)24(14)16-4-8-22(33-2)30-12-16/h3-8,10,12,17,29H,9,11,13H2,1-2H3,(H,31,32)/t17-/m1/s1
InChIKeyBKQBUIWHBJHQGI-QGZVFWFLSA-N
XLogP5.65
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[3-(6-methoxy-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[3-(6-methoxy-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 68757052) is 2-[(3S)-6-[[3-(6-methoxy-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[3-(6-methoxy-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[3-(6-methoxy-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is COc1ccc(-c2c(C(F)(F)F)ccc(CNc3ccc4c(c3)OC[C@H]4CC(=O)O)c2C)cn1.
What is the InChIKey of 2-[(3S)-6-[[3-(6-methoxy-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is BKQBUIWHBJHQGI-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H23F3N2O4/c1-14-15(11-29-18-5-6-19-17(9-23(31)32)13-34-21(19)10-18)3-7-20(25(26,27)28)24(14)16-4-8-22(33-2)30-12-16/h3-8,10,12,17,29H,9,11,13H2,1-2H3,(H,31,32)/t17-/m1/s1.
What are the key properties of 2-[(3S)-6-[[3-(6-methoxy-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[3-(6-methoxy-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 472.46 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[3-(6-methoxy-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 68757052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).