ethyl 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate

C29H32F5NO5 — CID 58439133

IUPACethyl 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC2=Cc3ccc(OCc4ccc(OC(CF)CF)c(C(F)(F)F)c4)cc3OC2)CC1
InChIInChI=1S/C29H32F5NO5/c1-2-37-28(36)21-7-9-35(10-8-21)16-20-11-22-4-5-23(13-27(22)39-18-20)38-17-19-3-6-26(40-24(14-30)15-31)25(12-19)29(32,33)34/h3-6,11-13,21,24H,2,7-10,14-18H2,1H3
InChIKeyAOEUBUAWKPPLMO-UHFFFAOYSA-N
MW569.57 g/mol
LogP6.02
Rot. Bonds11

About ethyl 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate (PubChem CID 58439133) has the molecular formula C29H32F5NO5 and a molecular weight of 569.57 g/mol. Its IUPAC name is ethyl 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
PubChem CID58439133
Molecular FormulaC29H32F5NO5
Molecular Weight569.57 g/mol
Exact Mass569.22
IUPAC Nameethyl 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC2=Cc3ccc(OCc4ccc(OC(CF)CF)c(C(F)(F)F)c4)cc3OC2)CC1
InChIInChI=1S/C29H32F5NO5/c1-2-37-28(36)21-7-9-35(10-8-21)16-20-11-22-4-5-23(13-27(22)39-18-20)38-17-19-3-6-26(40-24(14-30)15-31)25(12-19)29(32,33)34/h3-6,11-13,21,24H,2,7-10,14-18H2,1H3
InChIKeyAOEUBUAWKPPLMO-UHFFFAOYSA-N
XLogP6.02
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.57
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate 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
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
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
(3R)-1-[[7-[[4-ethoxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;methane;hydrochloride
CID 160924298
ethyl 1-[[7-[(3-chloro-1-propylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
CID 164580260
ethyl 1-[(7-hydroxy-2H-chromen-3-yl)methyl]piperidine-4-carboxylate
CID 58438895
(3R)-1-[[7-[[3-chloro-4-(1,3-difluoropropan-2-yloxy)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
CID 58438796
1-[[7-[[4-cyclopropyloxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
CID 76786476
(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-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 162330200
7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde
CID 58438686
1-[[7-[(2-methoxy-4-propylphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid
CID 58438697

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate (CID 58439133) is ethyl 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC2=Cc3ccc(OCc4ccc(OC(CF)CF)c(C(F)(F)F)c4)cc3OC2)CC1.
What is the InChIKey of ethyl 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate?
The InChIKey is AOEUBUAWKPPLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F5NO5/c1-2-37-28(36)21-7-9-35(10-8-21)16-20-11-22-4-5-23(13-27(22)39-18-20)38-17-19-3-6-26(40-24(14-30)15-31)25(12-19)29(32,33)34/h3-6,11-13,21,24H,2,7-10,14-18H2,1H3.
What are the key properties of ethyl 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate has a molecular weight of 569.57 g/mol, XLogP of 6.02, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 58439133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).