2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C27H30F3NO5 — CID 90313410

IUPAC2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCC1CN(Cc2c(C(F)(F)F)ccc3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)CC(C)O1
InChIInChI=1S/C27H30F3NO5/c1-15-11-31(12-16(2)35-15)13-22-20-6-8-24(21(20)5-7-23(22)27(28,29)30)36-18-3-4-19-17(9-26(32)33)14-34-25(19)10-18/h3-5,7,10,15-17,24H,6,8-9,11-14H2,1-2H3,(H,32,33)/t15?,16?,17-,24-/m1/s1
InChIKeyDFLKDOVFOUCBCG-KRYNHXJFSA-N
MW505.53 g/mol
LogP5.33
Rot. Bonds6

About 2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 90313410) has the molecular formula C27H30F3NO5 and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID90313410
Molecular FormulaC27H30F3NO5
Molecular Weight505.53 g/mol
Exact Mass505.21
IUPAC Name2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCC1CN(Cc2c(C(F)(F)F)ccc3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)CC(C)O1
InChIInChI=1S/C27H30F3NO5/c1-15-11-31(12-16(2)35-15)13-22-20-6-8-24(21(20)5-7-23(22)27(28,29)30)36-18-3-4-19-17(9-26(32)33)14-34-25(19)10-18/h3-5,7,10,15-17,24H,6,8-9,11-14H2,1-2H3,(H,32,33)/t15?,16?,17-,24-/m1/s1
InChIKeyDFLKDOVFOUCBCG-KRYNHXJFSA-N
XLogP5.33
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 90313410) is 2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CC1CN(Cc2c(C(F)(F)F)ccc3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)CC(C)O1.
What is the InChIKey of 2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is DFLKDOVFOUCBCG-KRYNHXJFSA-N. The full InChI is InChI=1S/C27H30F3NO5/c1-15-11-31(12-16(2)35-15)13-22-20-6-8-24(21(20)5-7-23(22)27(28,29)30)36-18-3-4-19-17(9-26(32)33)14-34-25(19)10-18/h3-5,7,10,15-17,24H,6,8-9,11-14H2,1-2H3,(H,32,33)/t15?,16?,17-,24-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 505.53 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 90313410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).