11-methyl-4-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

C28H18F3N7OS — CID 19499795

IUPAC11-methyl-4-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccn(COc6ccc(-c7ccccc7)cc6)n5)nc34)c12
InChIInChI=1S/C28H18F3N7OS/c1-16-13-21(28(29,30)31)33-27-22(16)23-24(40-27)26-34-25(36-38(26)14-32-23)20-11-12-37(35-20)15-39-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-14H,15H2,1H3
InChIKeyMKHJFMJHEZXSGB-UHFFFAOYSA-N
MW557.56 g/mol
LogP6.78
Rot. Bonds5

About 11-methyl-4-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

11-methyl-4-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (PubChem CID 19499795) has the molecular formula C28H18F3N7OS and a molecular weight of 557.56 g/mol. Its IUPAC name is 11-methyl-4-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.

Molecular Properties

Compound Name11-methyl-4-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
PubChem CID19499795
Molecular FormulaC28H18F3N7OS
Molecular Weight557.56 g/mol
Exact Mass557.12
IUPAC Name11-methyl-4-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccn(COc6ccc(-c7ccccc7)cc6)n5)nc34)c12
InChIInChI=1S/C28H18F3N7OS/c1-16-13-21(28(29,30)31)33-27-22(16)23-24(40-27)26-34-25(36-38(26)14-32-23)20-11-12-37(35-20)15-39-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-14H,15H2,1H3
InChIKeyMKHJFMJHEZXSGB-UHFFFAOYSA-N
XLogP6.78
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.56
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 11-methyl-4-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene with MolForge

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Related Compounds

4-(2-methoxyphenyl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 50754318
4-(2-chlorophenyl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19498055
4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19499821
11-methyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19589282
13-(difluoromethyl)-11-methyl-4-[(4-phenylphenoxy)methyl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19589802
4-[(3,5-dimethylphenoxy)methyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 46271080
4-(4-bromo-1,5-dimethylpyrazol-3-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19498059
4-[4-bromo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19499809
4-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19498053
4-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19589409
11-methyl-4-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19590172
11-methyl-4-[5-[(3-nitrophenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19589913

Frequently Asked Questions

What is the IUPAC name of 11-methyl-4-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The IUPAC name of 11-methyl-4-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (CID 19499795) is 11-methyl-4-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.
What is the SMILES notation for 11-methyl-4-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The canonical SMILES for 11-methyl-4-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccn(COc6ccc(-c7ccccc7)cc6)n5)nc34)c12.
What is the InChIKey of 11-methyl-4-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The InChIKey is MKHJFMJHEZXSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3N7OS/c1-16-13-21(28(29,30)31)33-27-22(16)23-24(40-27)26-34-25(36-38(26)14-32-23)20-11-12-37(35-20)15-39-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-14H,15H2,1H3.
What are the key properties of 11-methyl-4-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
11-methyl-4-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene has a molecular weight of 557.56 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-4-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is sourced from PubChem (CID 19499795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).