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

C28H29F6NO5 — CID 88565558

IUPAC2-[1-[[7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid
SMILESC[C@H](Oc1ccc(COc2ccc3c(c2)OCC(CN2CCC(CC(=O)O)CC2)=C3)cc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H29F6NO5/c1-17(27(29,30)31)40-24-5-2-19(11-23(24)28(32,33)34)15-38-22-4-3-21-10-20(16-39-25(21)13-22)14-35-8-6-18(7-9-35)12-26(36)37/h2-5,10-11,13,17-18H,6-9,12,14-16H2,1H3,(H,36,37)/t17-/m0/s1
InChIKeyHEWBFFSUJQKDIC-KRWDZBQOSA-N
MW573.53 g/mol
LogP6.58
Rot. Bonds9

About 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

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 (PubChem CID 88565558) has the molecular formula C28H29F6NO5 and a molecular weight of 573.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[1-[[7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid
PubChem CID88565558
Molecular FormulaC28H29F6NO5
Molecular Weight573.53 g/mol
Exact Mass573.19
IUPAC Name2-[1-[[7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid
SMILESC[C@H](Oc1ccc(COc2ccc3c(c2)OCC(CN2CCC(CC(=O)O)CC2)=C3)cc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H29F6NO5/c1-17(27(29,30)31)40-24-5-2-19(11-23(24)28(32,33)34)15-38-22-4-3-21-10-20(16-39-25(21)13-22)14-35-8-6-18(7-9-35)12-26(36)37/h2-5,10-11,13,17-18H,6-9,12,14-16H2,1H3,(H,36,37)/t17-/m0/s1
InChIKeyHEWBFFSUJQKDIC-KRWDZBQOSA-N
XLogP6.58
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.53
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

ethyl 1-[[7-[[3-amino-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
CID 89063836
ethyl 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
CID 58439133
(3R)-1-[[7-[[4-ethoxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;methane;hydrochloride
CID 160924298
1-[[7-[[4-cyclopropyloxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
CID 76786476
1-[[7-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 162330200
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
(3R)-1-[[7-[[3-chloro-4-(1,3-difluoropropan-2-yloxy)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
CID 58438796
2-[1-[[7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid
CID 88565529
1-[[7-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 162337801
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
(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-[[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-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](Oc1ccc(COc2ccc3c(c2)OCC(CN2CCC(CC(=O)O)CC2)=C3)cc1C(F)(F)F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is HEWBFFSUJQKDIC-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H29F6NO5/c1-17(27(29,30)31)40-24-5-2-19(11-23(24)28(32,33)34)15-38-22-4-3-21-10-20(16-39-25(21)13-22)14-35-8-6-18(7-9-35)12-26(36)37/h2-5,10-11,13,17-18H,6-9,12,14-16H2,1H3,(H,36,37)/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 573.53 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88565558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).