2-[1-[[7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid

C26H24F7NO4 — CID 88565529

IUPAC2-[1-[[7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(CC2=Cc3c(F)cc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)cc3OC2)CC1
InChIInChI=1S/C26H24F7NO4/c27-22-10-19(37-14-17-1-2-18(25(28,29)30)9-21(17)26(31,32)33)11-23-20(22)7-16(13-38-23)12-34-5-3-15(4-6-34)8-24(35)36/h1-2,7,9-11,15H,3-6,8,12-14H2,(H,35,36)
InChIKeyMHFAOCDLDQFLRY-UHFFFAOYSA-N
MW547.47 g/mol
LogP6.40
Rot. Bonds7

About 2-[1-[[7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid

2-[1-[[7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid (PubChem CID 88565529) has the molecular formula C26H24F7NO4 and a molecular weight of 547.47 g/mol. Its IUPAC name is 2-[1-[[7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid
PubChem CID88565529
Molecular FormulaC26H24F7NO4
Molecular Weight547.47 g/mol
Exact Mass547.16
IUPAC Name2-[1-[[7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(CC2=Cc3c(F)cc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)cc3OC2)CC1
InChIInChI=1S/C26H24F7NO4/c27-22-10-19(37-14-17-1-2-18(25(28,29)30)9-21(17)26(31,32)33)11-23-20(22)7-16(13-38-23)12-34-5-3-15(4-6-34)8-24(35)36/h1-2,7,9-11,15H,3-6,8,12-14H2,(H,35,36)
InChIKeyMHFAOCDLDQFLRY-UHFFFAOYSA-N
XLogP6.40
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.47
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-[[7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 58438991
1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 162304752
1-[[5-methyl-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid
CID 58438910
2-[1-[[7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid
CID 88565558
(3S)-1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride
CID 46209399
1-[[7-[2-[2,4-bis(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid
CID 89063837
5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde
CID 58438683
1-[[7-[(3-chloro-4-ethoxyphenyl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 58438866
1-[[7-[[3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 58438835
1-[[7-[3-(4-chlorophenyl)propoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 58438842
(1S,5S)-3-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 58438934
1-[[7-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;hydrochloride
CID 158856252

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid (CID 88565529) is 2-[1-[[7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(CC2=Cc3c(F)cc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)cc3OC2)CC1.
What is the InChIKey of 2-[1-[[7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is MHFAOCDLDQFLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F7NO4/c27-22-10-19(37-14-17-1-2-18(25(28,29)30)9-21(17)26(31,32)33)11-23-20(22)7-16(13-38-23)12-34-5-3-15(4-6-34)8-24(35)36/h1-2,7,9-11,15H,3-6,8,12-14H2,(H,35,36).
What are the key properties of 2-[1-[[7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid?
2-[1-[[7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 547.47 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 88565529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).