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

C28H28F3N3O4 — CID 77385590

IUPAC2-[6-[[2-methyl-3-(6-morpholin-4-yl-3-pyridinyl)-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1c(CNc2ccc3c(c2)OCC3CC(=O)O)ccc(C(F)(F)F)c1-c1ccc(N2CCOCC2)nc1
InChIInChI=1S/C28H28F3N3O4/c1-17-18(14-32-21-4-5-22-20(12-26(35)36)16-38-24(22)13-21)2-6-23(28(29,30)31)27(17)19-3-7-25(33-15-19)34-8-10-37-11-9-34/h2-7,13,15,20,32H,8-12,14,16H2,1H3,(H,35,36)
InChIKeyUHNOYWROZVWBHW-UHFFFAOYSA-N
MW527.54 g/mol
LogP5.48
Rot. Bonds7

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

2-[6-[[2-methyl-3-(6-morpholin-4-yl-3-pyridinyl)-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 77385590) has the molecular formula C28H28F3N3O4 and a molecular weight of 527.54 g/mol. Its IUPAC name is 2-[6-[[2-methyl-3-(6-morpholin-4-yl-3-pyridinyl)-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[2-methyl-3-(6-morpholin-4-yl-3-pyridinyl)-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID77385590
Molecular FormulaC28H28F3N3O4
Molecular Weight527.54 g/mol
Exact Mass527.20
IUPAC Name2-[6-[[2-methyl-3-(6-morpholin-4-yl-3-pyridinyl)-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1c(CNc2ccc3c(c2)OCC3CC(=O)O)ccc(C(F)(F)F)c1-c1ccc(N2CCOCC2)nc1
InChIInChI=1S/C28H28F3N3O4/c1-17-18(14-32-21-4-5-22-20(12-26(35)36)16-38-24(22)13-21)2-6-23(28(29,30)31)27(17)19-3-7-25(33-15-19)34-8-10-37-11-9-34/h2-7,13,15,20,32H,8-12,14,16H2,1H3,(H,35,36)
InChIKeyUHNOYWROZVWBHW-UHFFFAOYSA-N
XLogP5.48
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-methyl-3-(6-morpholin-4-yl-3-pyridinyl)-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[2-methyl-3-(6-morpholin-4-yl-3-pyridinyl)-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 77385590) is 2-[6-[[2-methyl-3-(6-morpholin-4-yl-3-pyridinyl)-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[2-methyl-3-(6-morpholin-4-yl-3-pyridinyl)-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[2-methyl-3-(6-morpholin-4-yl-3-pyridinyl)-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1c(CNc2ccc3c(c2)OCC3CC(=O)O)ccc(C(F)(F)F)c1-c1ccc(N2CCOCC2)nc1.
What is the InChIKey of 2-[6-[[2-methyl-3-(6-morpholin-4-yl-3-pyridinyl)-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is UHNOYWROZVWBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O4/c1-17-18(14-32-21-4-5-22-20(12-26(35)36)16-38-24(22)13-21)2-6-23(28(29,30)31)27(17)19-3-7-25(33-15-19)34-8-10-37-11-9-34/h2-7,13,15,20,32H,8-12,14,16H2,1H3,(H,35,36).
What are the key properties of 2-[6-[[2-methyl-3-(6-morpholin-4-yl-3-pyridinyl)-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[2-methyl-3-(6-morpholin-4-yl-3-pyridinyl)-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 527.54 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[2-methyl-3-(6-morpholin-4-yl-3-pyridinyl)-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 77385590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).