2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C28H27F4N3O4 — CID 67129212

IUPAC2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1c(CNc2ccc3c(c2)OC[C@H]3CC(=O)O)ccc(C(F)(F)F)c1-c1cnc(N2CCOCC2)c(F)c1
InChIInChI=1S/C28H27F4N3O4/c1-16-17(13-33-20-3-4-21-19(11-25(36)37)15-39-24(21)12-20)2-5-22(28(30,31)32)26(16)18-10-23(29)27(34-14-18)35-6-8-38-9-7-35/h2-5,10,12,14,19,33H,6-9,11,13,15H2,1H3,(H,36,37)/t19-/m1/s1
InChIKeyXGCOAQYEICBAHX-LJQANCHMSA-N
MW545.53 g/mol
LogP5.61
Rot. Bonds7

About 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 67129212) has the molecular formula C28H27F4N3O4 and a molecular weight of 545.53 g/mol. Its IUPAC name is 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID67129212
Molecular FormulaC28H27F4N3O4
Molecular Weight545.53 g/mol
Exact Mass545.19
IUPAC Name2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1c(CNc2ccc3c(c2)OC[C@H]3CC(=O)O)ccc(C(F)(F)F)c1-c1cnc(N2CCOCC2)c(F)c1
InChIInChI=1S/C28H27F4N3O4/c1-16-17(13-33-20-3-4-21-19(11-25(36)37)15-39-24(21)12-20)2-5-22(28(30,31)32)26(16)18-10-23(29)27(34-14-18)35-6-8-38-9-7-35/h2-5,10,12,14,19,33H,6-9,11,13,15H2,1H3,(H,36,37)/t19-/m1/s1
InChIKeyXGCOAQYEICBAHX-LJQANCHMSA-N
XLogP5.61
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.53
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-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-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 67129212) is 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-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-(5-fluoro-6-morpholin-4-yl-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-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1c(CNc2ccc3c(c2)OC[C@H]3CC(=O)O)ccc(C(F)(F)F)c1-c1cnc(N2CCOCC2)c(F)c1.
What is the InChIKey of 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is XGCOAQYEICBAHX-LJQANCHMSA-N. The full InChI is InChI=1S/C28H27F4N3O4/c1-16-17(13-33-20-3-4-21-19(11-25(36)37)15-39-24(21)12-20)2-5-22(28(30,31)32)26(16)18-10-23(29)27(34-14-18)35-6-8-38-9-7-35/h2-5,10,12,14,19,33H,6-9,11,13,15H2,1H3,(H,36,37)/t19-/m1/s1.
What are the key properties of 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 545.53 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 67129212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).