2-[6-[[(1S)-4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid

C26H22F3NO3 — CID 160620821

IUPAC2-[6-[[(1S)-4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(C[C@@H]3CCc4c(-c5ccccc5C(F)(F)F)cccc43)cnc21
InChIInChI=1S/C26H22F3NO3/c27-26(28,29)22-7-2-1-4-21(22)19-6-3-5-18-16(8-9-20(18)19)10-15-11-23-25(30-13-15)17(14-33-23)12-24(31)32/h1-7,11,13,16-17H,8-10,12,14H2,(H,31,32)/t16-,17?/m0/s1
InChIKeyRGRHGEVHYQEUFO-BHWOMJMDSA-N
MW453.46 g/mol
LogP5.99
Rot. Bonds5

About 2-[6-[[(1S)-4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid

2-[6-[[(1S)-4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid (PubChem CID 160620821) has the molecular formula C26H22F3NO3 and a molecular weight of 453.46 g/mol. Its IUPAC name is 2-[6-[[(1S)-4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[(1S)-4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid
PubChem CID160620821
Molecular FormulaC26H22F3NO3
Molecular Weight453.46 g/mol
Exact Mass453.16
IUPAC Name2-[6-[[(1S)-4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(C[C@@H]3CCc4c(-c5ccccc5C(F)(F)F)cccc43)cnc21
InChIInChI=1S/C26H22F3NO3/c27-26(28,29)22-7-2-1-4-21(22)19-6-3-5-18-16(8-9-20(18)19)10-15-11-23-25(30-13-15)17(14-33-23)12-24(31)32/h1-7,11,13,16-17H,8-10,12,14H2,(H,31,32)/t16-,17?/m0/s1
InChIKeyRGRHGEVHYQEUFO-BHWOMJMDSA-N
XLogP5.99
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[6-[[(1S)-4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S)-4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[6-[[(1S)-4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid (CID 160620821) is 2-[6-[[(1S)-4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[(1S)-4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[(1S)-4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid is O=C(O)CC1COc2cc(C[C@@H]3CCc4c(-c5ccccc5C(F)(F)F)cccc43)cnc21.
What is the InChIKey of 2-[6-[[(1S)-4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid?
The InChIKey is RGRHGEVHYQEUFO-BHWOMJMDSA-N. The full InChI is InChI=1S/C26H22F3NO3/c27-26(28,29)22-7-2-1-4-21(22)19-6-3-5-18-16(8-9-20(18)19)10-15-11-23-25(30-13-15)17(14-33-23)12-24(31)32/h1-7,11,13,16-17H,8-10,12,14H2,(H,31,32)/t16-,17?/m0/s1.
What are the key properties of 2-[6-[[(1S)-4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid?
2-[6-[[(1S)-4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid has a molecular weight of 453.46 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S)-4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 160620821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).