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

C30H28F4N6OS — CID 71123946

IUPACN-[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
SMILESCC(C)(C(=O)Nc1ccc(-c2cnc3nc2NCCCNSc2cccc(c2)N3)cc1F)c1ccccc1C(F)(F)F
InChIInChI=1S/C30H28F4N6OS/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)42-37-14-6-13-35-26(21)40-28/h3-5,7-12,15-17,37H,6,13-14H2,1-2H3,(H,39,41)(H2,35,36,38,40)
InChIKeyOSKUFAXEIVHEEF-UHFFFAOYSA-N
MW596.65 g/mol
LogP7.37
Rot. Bonds4

About 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

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 (PubChem CID 71123946) has the molecular formula C30H28F4N6OS and a molecular weight of 596.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID71123946
Molecular FormulaC30H28F4N6OS
Molecular Weight596.65 g/mol
Exact Mass596.20
IUPAC NameN-[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
SMILESCC(C)(C(=O)Nc1ccc(-c2cnc3nc2NCCCNSc2cccc(c2)N3)cc1F)c1ccccc1C(F)(F)F
InChIInChI=1S/C30H28F4N6OS/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)42-37-14-6-13-35-26(21)40-28/h3-5,7-12,15-17,37H,6,13-14H2,1-2H3,(H,39,41)(H2,35,36,38,40)
InChIKeyOSKUFAXEIVHEEF-UHFFFAOYSA-N
XLogP7.37
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 57.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C(=O)Nc1ccc(-c2cnc3nc2NCCCNSc2cccc(c2)N3)cc1F)c1ccccc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is OSKUFAXEIVHEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N6OS/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)42-37-14-6-13-35-26(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-[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?
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 has a molecular weight of 596.65 g/mol, XLogP of 7.37, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71123946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).