1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine

C42H37F3N2OS — CID 176623415

IUPAC1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCc1cc(Oc2cc(-c3nccc4c3sc3cc(CC(C)(C)C(F)(F)F)ccc34)cc3ccccc23)cc(-c2cc(C(C)(C)C)ccn2)c1
InChIInChI=1S/C42H37F3N2OS/c1-25-17-28(35-23-30(13-15-46-35)40(2,3)4)21-31(18-25)48-36-22-29(20-27-9-7-8-10-32(27)36)38-39-34(14-16-47-38)33-12-11-26(19-37(33)49-39)24-41(5,6)42(43,44)45/h7-23H,24H2,1-6H3
InChIKeyUGHKZDXNSZDBMB-UHFFFAOYSA-N
MW674.83 g/mol
LogP12.86
Rot. Bonds6

About 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine

1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 176623415) has the molecular formula C42H37F3N2OS and a molecular weight of 674.83 g/mol. Its IUPAC name is 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID176623415
Molecular FormulaC42H37F3N2OS
Molecular Weight674.83 g/mol
Exact Mass674.26
IUPAC Name1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCc1cc(Oc2cc(-c3nccc4c3sc3cc(CC(C)(C)C(F)(F)F)ccc34)cc3ccccc23)cc(-c2cc(C(C)(C)C)ccn2)c1
InChIInChI=1S/C42H37F3N2OS/c1-25-17-28(35-23-30(13-15-46-35)40(2,3)4)21-31(18-25)48-36-22-29(20-27-9-7-8-10-32(27)36)38-39-34(14-16-47-38)33-12-11-26(19-37(33)49-39)24-41(5,6)42(43,44)45/h7-23H,24H2,1-6H3
InChIKeyUGHKZDXNSZDBMB-UHFFFAOYSA-N
XLogP12.86
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.83
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine with MolForge

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Related Compounds

7-[4-Fluoro-2-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-6-phenyl-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine
CID 169134114
3-[1-(7-fluoro-3,4-dimethyl-1-benzothiophen-2-yl)ethenyl]-6-pyridin-4-ylspiro[4H-1,3-benzoxazine-2,1'-cyclohexane]
CID 143670300
2-[6-[6-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]naphthalen-2-yl]-6-methyl-1,3-benzothiazole
CID 146335079
6-[5-(1,3-Difluoro-6-methylnaphthalen-2-yl)-2-pyridinyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
CID 146335313
2-[4-[4-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(5-methyl-2-pyridinyl)-1,3-benzothiazole
CID 146335535
2-[2-[6-[2-[2-[(E)-[(E)-[1]benzothiolo[3,2-b]pyridin-7-ylmethylidenehydrazinylidene]methyl]-4-[[4-[4-[4-(3-ethyloxetan-3-yl)butyl]cyclohexyl]cyclohexyl]methoxy]phenyl]ethynyl]-1-fluoronaphthalen-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate
CID 153465497
2-Tert-butyl-1-benzothiophene;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-4-fluoronaphthalene;2-tert-butyl-1-fluoronaphthalene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-4-methoxybenzene;7-tert-butyl-3-methoxyisoquinoline;6-tert-butyl-1-methoxynaphthalene;6-tert-butyl-2-methoxyquinoline;2-tert-butyl-1-methylnaphthalene;1-tert-butylnaphthalene;1-tert-butyl-2-phenylbenzene;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;1-tert-butyl-4-(trifluoromethoxy)benzene
CID 158172708
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine
CID 162500341
2-(4-Fluorophenyl)-6-(16-oxa-24-thiahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6(15),7,9,11,13,17,19,21-undecaen-18-yl)-4-(4-phenylphenyl)pyridine
CID 162700665
3,9,19-Trimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
CID 164722196
3,19-Dimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene
CID 164722474
3,19-Dimethyl-14-(trifluoromethyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene
CID 164722904

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine (CID 176623415) is 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine is Cc1cc(Oc2cc(-c3nccc4c3sc3cc(CC(C)(C)C(F)(F)F)ccc34)cc3ccccc23)cc(-c2cc(C(C)(C)C)ccn2)c1.
What is the InChIKey of 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is UGHKZDXNSZDBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37F3N2OS/c1-25-17-28(35-23-30(13-15-46-35)40(2,3)4)21-31(18-25)48-36-22-29(20-27-9-7-8-10-32(27)36)38-39-34(14-16-47-38)33-12-11-26(19-37(33)49-39)24-41(5,6)42(43,44)45/h7-23H,24H2,1-6H3.
What are the key properties of 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 674.83 g/mol, XLogP of 12.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 176623415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).