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-[2-(trifluoromethyl)phenyl]propanamide

C30H28F4N6O3S — CID 59663734

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-[2-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1F)c1ccccc1C(F)(F)F
InChIInChI=1S/C30H28F4N6O3S/c1-29(2,22-9-3-4-10-23(22)30(32,33)34)27(41)39-25-12-11-18(15-24(25)31)21-17-36-28-38-19-7-5-8-20(16-19)44(42,43)37-14-6-13-35-26(21)40-28/h3-5,7-12,15-17,37H,6,13-14H2,1-2H3,(H,39,41)(H2,35,36,38,40)
InChIKeyMXUBZNWDVYISJM-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-[2-(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-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 59663734) 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-[2-(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-[2-(trifluoromethyl)phenyl]propanamide
PubChem CID59663734
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-[2-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1F)c1ccccc1C(F)(F)F
InChIInChI=1S/C30H28F4N6O3S/c1-29(2,22-9-3-4-10-23(22)30(32,33)34)27(41)39-25-12-11-18(15-24(25)31)21-17-36-28-38-19-7-5-8-20(16-19)44(42,43)37-14-6-13-35-26(21)40-28/h3-5,7-12,15-17,37H,6,13-14H2,1-2H3,(H,39,41)(H2,35,36,38,40)
InChIKeyMXUBZNWDVYISJM-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-[2-(trifluoromethyl)phenyl]propanamide with MolForge

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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-[2-(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-[2-(trifluoromethyl)phenyl]propanamide (CID 59663734) 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-[2-(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-[2-(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-[2-(trifluoromethyl)phenyl]propanamide is CC(C)(C(=O)Nc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1F)c1ccccc1C(F)(F)F.
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-[2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is MXUBZNWDVYISJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N6O3S/c1-29(2,22-9-3-4-10-23(22)30(32,33)34)27(41)39-25-12-11-18(15-24(25)31)21-17-36-28-38-19-7-5-8-20(16-19)44(42,43)37-14-6-13-35-26(21)40-28/h3-5,7-12,15-17,37H,6,13-14H2,1-2H3,(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-[2-(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-[2-(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-[2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 59663734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).