tert-butyl 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate

C33H35F3N4O5S — CID 130203255

IUPACtert-butyl 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3sccc3COc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)n2)c1C(F)(F)F
InChIInChI=1S/C33H35F3N4O5S/c1-5-43-30(41)25-19-37-40(29(25)33(34,35)36)27-8-6-7-26(38-27)28-23(15-18-46-28)20-44-24-11-9-21(10-12-24)22-13-16-39(17-14-22)31(42)45-32(2,3)4/h6-12,15,18-19,22H,5,13-14,16-17,20H2,1-4H3
InChIKeyAHCKWARUXYKTAA-UHFFFAOYSA-N
MW656.73 g/mol
LogP7.88
Rot. Bonds8

About tert-butyl 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate (PubChem CID 130203255) has the molecular formula C33H35F3N4O5S and a molecular weight of 656.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate
PubChem CID130203255
Molecular FormulaC33H35F3N4O5S
Molecular Weight656.73 g/mol
Exact Mass656.23
IUPAC Nametert-butyl 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3sccc3COc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)n2)c1C(F)(F)F
InChIInChI=1S/C33H35F3N4O5S/c1-5-43-30(41)25-19-37-40(29(25)33(34,35)36)27-8-6-7-26(38-27)28-23(15-18-46-28)20-44-24-11-9-21(10-12-24)22-13-16-39(17-14-22)31(42)45-32(2,3)4/h6-12,15,18-19,22H,5,13-14,16-17,20H2,1-4H3
InChIKeyAHCKWARUXYKTAA-UHFFFAOYSA-N
XLogP7.88
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.73
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[6-[3-[[4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118628423
tert-butyl 4-[3-chloro-4-[[2-[6-(4-ethoxycarbonyl-5-fluoropyrazol-1-yl)-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate
CID 130208534
1-[6-[3-[[2-chloro-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118628462
1-[6-[3-[[4-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 130203243
4-[6-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-2-ethyl-3-pyridinyl]piperidine-1-carboxylic acid
CID 118628419
ethyl 1-[6-[5-cyclopropyl-3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 118628394
ethyl 1-[6-[3-[(2-chloro-4-piperidin-4-ylphenoxy)methyl]thiophen-2-yl]-2-pyridinyl]-5-fluoropyrazole-4-carboxylate
CID 130208546
tert-butyl 4-[4-[[2-[6-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)-2-pyridinyl]-6-methylcyclohexen-1-yl]methoxy]-2-ethylphenyl]piperidine-1-carboxylate
CID 130200039
ethyl 1-[6-[2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 67159196
tert-butyl 5-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146285364
tert-butyl 4-[4-[(4-ethoxycarbonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25026904
ethyl 1-[6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 68869688

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate (CID 130203255) is tert-butyl 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3sccc3COc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)n2)c1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate?
The InChIKey is AHCKWARUXYKTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O5S/c1-5-43-30(41)25-19-37-40(29(25)33(34,35)36)27-8-6-7-26(38-27)28-23(15-18-46-28)20-44-24-11-9-21(10-12-24)22-13-16-39(17-14-22)31(42)45-32(2,3)4/h6-12,15,18-19,22H,5,13-14,16-17,20H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 656.73 g/mol, XLogP of 7.88, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 130203255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).