13-[3-(dimethylamino)propyl]-3-fluoro-10-(3-hydroxyphenyl)-4-(trifluoromethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

C25H24F4N4O3 — CID 25221058

IUPAC13-[3-(dimethylamino)propyl]-3-fluoro-10-(3-hydroxyphenyl)-4-(trifluoromethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCN(C)CCCN1C(=O)C2Cc3c([nH]c4ccc(C(F)(F)F)c(F)c34)C(c3cccc(O)c3)N2C1=O
InChIInChI=1S/C25H24F4N4O3/c1-31(2)9-4-10-32-23(35)18-12-15-19-17(8-7-16(20(19)26)25(27,28)29)30-21(15)22(33(18)24(32)36)13-5-3-6-14(34)11-13/h3,5-8,11,18,22,30,34H,4,9-10,12H2,1-2H3
InChIKeyPIGCPVPTGMPFOK-UHFFFAOYSA-N
MW504.48 g/mol
LogP4.26
Rot. Bonds5

About 13-[3-(dimethylamino)propyl]-3-fluoro-10-(3-hydroxyphenyl)-4-(trifluoromethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

13-[3-(dimethylamino)propyl]-3-fluoro-10-(3-hydroxyphenyl)-4-(trifluoromethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 25221058) has the molecular formula C25H24F4N4O3 and a molecular weight of 504.48 g/mol. Its IUPAC name is 13-[3-(dimethylamino)propyl]-3-fluoro-10-(3-hydroxyphenyl)-4-(trifluoromethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.

Molecular Properties

Compound Name13-[3-(dimethylamino)propyl]-3-fluoro-10-(3-hydroxyphenyl)-4-(trifluoromethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID25221058
Molecular FormulaC25H24F4N4O3
Molecular Weight504.48 g/mol
Exact Mass504.18
IUPAC Name13-[3-(dimethylamino)propyl]-3-fluoro-10-(3-hydroxyphenyl)-4-(trifluoromethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCN(C)CCCN1C(=O)C2Cc3c([nH]c4ccc(C(F)(F)F)c(F)c34)C(c3cccc(O)c3)N2C1=O
InChIInChI=1S/C25H24F4N4O3/c1-31(2)9-4-10-32-23(35)18-12-15-19-17(8-7-16(20(19)26)25(27,28)29)30-21(15)22(33(18)24(32)36)13-5-3-6-14(34)11-13/h3,5-8,11,18,22,30,34H,4,9-10,12H2,1-2H3
InChIKeyPIGCPVPTGMPFOK-UHFFFAOYSA-N
XLogP4.26
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13-[3-(dimethylamino)propyl]-3-fluoro-10-(3-hydroxyphenyl)-4-(trifluoromethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[3-(dimethylamino)propyl]-3-fluoro-10-(3-hydroxyphenyl)-4-(trifluoromethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The IUPAC name of 13-[3-(dimethylamino)propyl]-3-fluoro-10-(3-hydroxyphenyl)-4-(trifluoromethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 25221058) is 13-[3-(dimethylamino)propyl]-3-fluoro-10-(3-hydroxyphenyl)-4-(trifluoromethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.
What is the SMILES notation for 13-[3-(dimethylamino)propyl]-3-fluoro-10-(3-hydroxyphenyl)-4-(trifluoromethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The canonical SMILES for 13-[3-(dimethylamino)propyl]-3-fluoro-10-(3-hydroxyphenyl)-4-(trifluoromethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is CN(C)CCCN1C(=O)C2Cc3c([nH]c4ccc(C(F)(F)F)c(F)c34)C(c3cccc(O)c3)N2C1=O.
What is the InChIKey of 13-[3-(dimethylamino)propyl]-3-fluoro-10-(3-hydroxyphenyl)-4-(trifluoromethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The InChIKey is PIGCPVPTGMPFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N4O3/c1-31(2)9-4-10-32-23(35)18-12-15-19-17(8-7-16(20(19)26)25(27,28)29)30-21(15)22(33(18)24(32)36)13-5-3-6-14(34)11-13/h3,5-8,11,18,22,30,34H,4,9-10,12H2,1-2H3.
What are the key properties of 13-[3-(dimethylamino)propyl]-3-fluoro-10-(3-hydroxyphenyl)-4-(trifluoromethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
13-[3-(dimethylamino)propyl]-3-fluoro-10-(3-hydroxyphenyl)-4-(trifluoromethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione has a molecular weight of 504.48 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-(dimethylamino)propyl]-3-fluoro-10-(3-hydroxyphenyl)-4-(trifluoromethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is sourced from PubChem (CID 25221058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).