ethyl 1-[4-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate

C36H40F5N3O5 — CID 142798590

IUPACethyl 1-[4-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(-c3cc(F)cc(F)c3OCc3ccc(C4CCN(CC(F)(F)F)CC4)cc3OC3COC3)ccn2)CC1
InChIInChI=1S/C36H40F5N3O5/c1-2-47-35(45)24-8-13-44(14-9-24)33-16-26(5-10-42-33)30-17-28(37)18-31(38)34(30)48-19-27-4-3-25(15-32(27)49-29-20-46-21-29)23-6-11-43(12-7-23)22-36(39,40)41/h3-5,10,15-18,23-24,29H,2,6-9,11-14,19-22H2,1H3
InChIKeyIQRXEVZWKGXNRD-UHFFFAOYSA-N
MW689.72 g/mol
LogP6.90
Rot. Bonds11

About ethyl 1-[4-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate

ethyl 1-[4-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 142798590) has the molecular formula C36H40F5N3O5 and a molecular weight of 689.72 g/mol. Its IUPAC name is ethyl 1-[4-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID142798590
Molecular FormulaC36H40F5N3O5
Molecular Weight689.72 g/mol
Exact Mass689.29
IUPAC Nameethyl 1-[4-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(-c3cc(F)cc(F)c3OCc3ccc(C4CCN(CC(F)(F)F)CC4)cc3OC3COC3)ccn2)CC1
InChIInChI=1S/C36H40F5N3O5/c1-2-47-35(45)24-8-13-44(14-9-24)33-16-26(5-10-42-33)30-17-28(37)18-31(38)34(30)48-19-27-4-3-25(15-32(27)49-29-20-46-21-29)23-6-11-43(12-7-23)22-36(39,40)41/h3-5,10,15-18,23-24,29H,2,6-9,11-14,19-22H2,1H3
InChIKeyIQRXEVZWKGXNRD-UHFFFAOYSA-N
XLogP6.90
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.72
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[4-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-[4-[2-[[2-Methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 44816475
1-[4-[5-Methyl-2-[[2-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 44816818
7-[[(3R)-4-[5-(3-fluorophenyl)-2-pyridinyl]-3-(2-methylpropyl)piperazin-1-yl]methyl]-5-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 57966427
(6'-{4-[2-(Trifluoromethyl)phenoxy]piperidin-1-yl}-3,3'-bipyridin-5-yl)acetic acid
CID 59139766
N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid
CID 66906483
Propan-2-yl 2-[4-[[3-[(2-fluoro-6-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322735
1-[6-[2-[[2-Propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyridin-2-yl]piperidine-4-carboxylic acid
CID 68870192
Ethyl 4-{6-[(3,5-bis-trifluoromethyl-benzyl)-(5'-isopropyl-2'-methoxy-4-trifluoromethyl-biphenyl-2-ylmethyl)-amino]-pyridin-3-yloxy}-butyrate
CID 86626915
2-[4-[2-Ethoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 91826277
Tert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-4-methyl-2-pyridinyl]piperidine-1-carboxylate
CID 118960806
1-[6-[3,5-Difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]pyridin-2-yl]piperidine-4-carboxylic acid
CID 118960808
1-[6-[3,5-Difluoro-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]pyridin-2-yl]piperidine-4-carboxylic acid
CID 118960831

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate (CID 142798590) is ethyl 1-[4-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(-c3cc(F)cc(F)c3OCc3ccc(C4CCN(CC(F)(F)F)CC4)cc3OC3COC3)ccn2)CC1.
What is the InChIKey of ethyl 1-[4-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is IQRXEVZWKGXNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F5N3O5/c1-2-47-35(45)24-8-13-44(14-9-24)33-16-26(5-10-42-33)30-17-28(37)18-31(38)34(30)48-19-27-4-3-25(15-32(27)49-29-20-46-21-29)23-6-11-43(12-7-23)22-36(39,40)41/h3-5,10,15-18,23-24,29H,2,6-9,11-14,19-22H2,1H3.
What are the key properties of ethyl 1-[4-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[4-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 689.72 g/mol, XLogP of 6.90, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 142798590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).