11-(4-butoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene

C25H22F3N5OS — CID 53332159

IUPAC11-(4-butoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
SMILESCCCCOc1ccc(-c2cc3c4nnc(SCc5ccccc5C(F)(F)F)n4ccn3n2)cc1
InChIInChI=1S/C25H22F3N5OS/c1-2-3-14-34-19-10-8-17(9-11-19)21-15-22-23-29-30-24(32(23)12-13-33(22)31-21)35-16-18-6-4-5-7-20(18)25(26,27)28/h4-13,15H,2-3,14,16H2,1H3
InChIKeyZBBOLFWPDPVADN-UHFFFAOYSA-N
MW497.55 g/mol
LogP6.53
Rot. Bonds8

About 11-(4-butoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene

11-(4-butoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene (PubChem CID 53332159) has the molecular formula C25H22F3N5OS and a molecular weight of 497.55 g/mol. Its IUPAC name is 11-(4-butoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene.

Molecular Properties

Compound Name11-(4-butoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
PubChem CID53332159
Molecular FormulaC25H22F3N5OS
Molecular Weight497.55 g/mol
Exact Mass497.15
IUPAC Name11-(4-butoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
SMILESCCCCOc1ccc(-c2cc3c4nnc(SCc5ccccc5C(F)(F)F)n4ccn3n2)cc1
InChIInChI=1S/C25H22F3N5OS/c1-2-3-14-34-19-10-8-17(9-11-19)21-15-22-23-29-30-24(32(23)12-13-33(22)31-21)35-16-18-6-4-5-7-20(18)25(26,27)28/h4-13,15H,2-3,14,16H2,1H3
InChIKeyZBBOLFWPDPVADN-UHFFFAOYSA-N
XLogP6.53
TPSA56.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 11-(4-butoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene with MolForge

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Related Compounds

11-(4-butoxyphenyl)-5-[(2,4-difluorophenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
CID 53332160
11-(4-butoxyphenyl)-5-[(2,5-dimethylphenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
CID 53332137
2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 45499500
2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 50786271
3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(1-phenylethyl)propanamide
CID 56685150
3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(2-phenylethyl)propanamide
CID 56685099
11-(3,4-dimethylphenyl)-5-ethylsulfanyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
CID 53332100
N-(4-methoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide
CID 45499595
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 53334301
11-(4-butoxyphenyl)-4-[(4-fluorophenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one
CID 53332055
N-(2,4-dimethoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide
CID 50787163
N-(3,5-dimethoxyphenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
CID 45499648

Frequently Asked Questions

What is the IUPAC name of 11-(4-butoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene?
The IUPAC name of 11-(4-butoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene (CID 53332159) is 11-(4-butoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene.
What is the SMILES notation for 11-(4-butoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene?
The canonical SMILES for 11-(4-butoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene is CCCCOc1ccc(-c2cc3c4nnc(SCc5ccccc5C(F)(F)F)n4ccn3n2)cc1.
What is the InChIKey of 11-(4-butoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene?
The InChIKey is ZBBOLFWPDPVADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5OS/c1-2-3-14-34-19-10-8-17(9-11-19)21-15-22-23-29-30-24(32(23)12-13-33(22)31-21)35-16-18-6-4-5-7-20(18)25(26,27)28/h4-13,15H,2-3,14,16H2,1H3.
What are the key properties of 11-(4-butoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene?
11-(4-butoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene has a molecular weight of 497.55 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-butoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene is sourced from PubChem (CID 53332159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).