ethyl 1-[6-[2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C33H32F3N3O5 — CID 67159196

IUPACethyl 1-[6-[2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3ccccc3OCc3ccc(C4CCC5(CC4)OCCO5)cc3)n2)c1C(F)(F)F
InChIInChI=1S/C33H32F3N3O5/c1-2-41-31(40)26-20-37-39(30(26)33(34,35)36)29-9-5-7-27(38-29)25-6-3-4-8-28(25)42-21-22-10-12-23(13-11-22)24-14-16-32(17-15-24)43-18-19-44-32/h3-13,20,24H,2,14-19,21H2,1H3
InChIKeyUUXRKJXDAKBRQW-UHFFFAOYSA-N
MW607.63 g/mol
LogP7.11
Rot. Bonds8

About ethyl 1-[6-[2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[6-[2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 67159196) has the molecular formula C33H32F3N3O5 and a molecular weight of 607.63 g/mol. Its IUPAC name is ethyl 1-[6-[2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID67159196
Molecular FormulaC33H32F3N3O5
Molecular Weight607.63 g/mol
Exact Mass607.23
IUPAC Nameethyl 1-[6-[2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3ccccc3OCc3ccc(C4CCC5(CC4)OCCO5)cc3)n2)c1C(F)(F)F
InChIInChI=1S/C33H32F3N3O5/c1-2-41-31(40)26-20-37-39(30(26)33(34,35)36)29-9-5-7-27(38-29)25-6-3-4-8-28(25)42-21-22-10-12-23(13-11-22)24-14-16-32(17-15-24)43-18-19-44-32/h3-13,20,24H,2,14-19,21H2,1H3
InChIKeyUUXRKJXDAKBRQW-UHFFFAOYSA-N
XLogP7.11
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.63
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[6-[2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[6-[2-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 67159328
ethyl 1-[6-[2-[(4-carbamothioylphenyl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 87607206
ethyl 1-[6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 68869688
1-[6-[2-[[4-(1-acetylpiperidin-4-yl)-3-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 59452077
ethyl 1-[6-[2-[(4-bromophenyl)-difluoromethoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 86633499
1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 68870740
5-(trifluoromethyl)-1-[6-[2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
CID 87607517
ethyl 1-[6-(2,3-dihydro-1H-indol-7-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 118627943
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
1-[6-[2-[[4-(1-methoxycarbonylazetidin-3-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 46897231
1-[6-[3-fluoro-5-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 59452021
1-[6-[2-[[4-(1-cyclopropylsulfonylpiperidin-4-yl)-2-fluorophenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 59451996

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of 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) is ethyl 1-[6-[2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3ccccc3OCc3ccc(C4CCC5(CC4)OCCO5)cc3)n2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[6-[2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is UUXRKJXDAKBRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N3O5/c1-2-41-31(40)26-20-37-39(30(26)33(34,35)36)29-9-5-7-27(38-29)25-6-3-4-8-28(25)42-21-22-10-12-23(13-11-22)24-14-16-32(17-15-24)43-18-19-44-32/h3-13,20,24H,2,14-19,21H2,1H3.
What are the key properties of ethyl 1-[6-[2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[6-[2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 607.63 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 67159196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).