N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide

C30H28F4N6O3S — CID 59663763

IUPACN-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H28F4N6O3S/c1-29(2,19-6-3-7-20(15-19)30(32,33)34)27(41)39-25-11-10-18(14-24(25)31)23-17-36-28-38-21-8-4-9-22(16-21)44(42,43)37-13-5-12-35-26(23)40-28/h3-4,6-11,14-17,37H,5,12-13H2,1-2H3,(H,39,41)(H2,35,36,38,40)
InChIKeyHUULIQVHAFCJDK-UHFFFAOYSA-N
MW628.65 g/mol
LogP6.06
Rot. Bonds4

About N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide

N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 59663763) has the molecular formula C30H28F4N6O3S and a molecular weight of 628.65 g/mol. Its IUPAC name is N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID59663763
Molecular FormulaC30H28F4N6O3S
Molecular Weight628.65 g/mol
Exact Mass628.19
IUPAC NameN-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H28F4N6O3S/c1-29(2,19-6-3-7-20(15-19)30(32,33)34)27(41)39-25-11-10-18(14-24(25)31)23-17-36-28-38-21-8-4-9-22(16-21)44(42,43)37-13-5-12-35-26(23)40-28/h3-4,6-11,14-17,37H,5,12-13H2,1-2H3,(H,39,41)(H2,35,36,38,40)
InChIKeyHUULIQVHAFCJDK-UHFFFAOYSA-N
XLogP6.06
TPSA125.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.65
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide with MolForge

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Related Compounds

N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-2-methyl-2-phenylpropanamide
CID 11635258
N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-1-(3-methylphenyl)cyclopropane-1-carboxamide
CID 59663707
N-[2-fluoro-4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-2-methyl-2-[2-(trifluoromethyl)phenyl]propanamide
CID 71123946
1-(2,5-difluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea;1-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-(4-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea
CID 158854560
2-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide
CID 71123958
N-[2-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)ethyl]-2-fluoro-4-(trifluoromethyl)benzenesulfonamide
CID 71033907
N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-4-methylbenzenesulfonamide;N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-4-ethylbenzenesulfonamide;N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 158690572
1-[[3-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 58752014
1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 58751985
1-(2,5-difluorophenyl)-3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)methyl]urea
CID 71033862
3-[4-(14,14-dioxo-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]-1-(4-methylphenyl)propan-1-one
CID 11692384
3-chloro-N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]benzenesulfonamide
CID 58696177

Frequently Asked Questions

What is the IUPAC name of N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide (CID 59663763) is N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide is CC(C)(C(=O)Nc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1F)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is HUULIQVHAFCJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N6O3S/c1-29(2,19-6-3-7-20(15-19)30(32,33)34)27(41)39-25-11-10-18(14-24(25)31)23-17-36-28-38-21-8-4-9-22(16-21)44(42,43)37-13-5-12-35-26(23)40-28/h3-4,6-11,14-17,37H,5,12-13H2,1-2H3,(H,39,41)(H2,35,36,38,40).
What are the key properties of N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide?
N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 628.65 g/mol, XLogP of 6.06, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 59663763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).