N-[3-(diethylamino)propyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide

C23H26F3N5O — CID 2293724

IUPACN-[3-(diethylamino)propyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3
InChIInChI=1S/C23H26F3N5O/c1-3-30(4-2)13-7-12-27-22(32)18-14-19-28-20-16-9-6-5-8-15(16)10-11-17(20)21(23(24,25)26)31(19)29-18/h5-6,8-9,14H,3-4,7,10-13H2,1-2H3,(H,27,32)
InChIKeyJBASNHDIWKKDSS-UHFFFAOYSA-N
MW445.49 g/mol
LogP3.98
Rot. Bonds7

About N-[3-(diethylamino)propyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide

N-[3-(diethylamino)propyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide (PubChem CID 2293724) has the molecular formula C23H26F3N5O and a molecular weight of 445.49 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide
PubChem CID2293724
Molecular FormulaC23H26F3N5O
Molecular Weight445.49 g/mol
Exact Mass445.21
IUPAC NameN-[3-(diethylamino)propyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3
InChIInChI=1S/C23H26F3N5O/c1-3-30(4-2)13-7-12-27-22(32)18-14-19-28-20-16-9-6-5-8-15(16)10-11-17(20)21(23(24,25)26)31(19)29-18/h5-6,8-9,14H,3-4,7,10-13H2,1-2H3,(H,27,32)
InChIKeyJBASNHDIWKKDSS-UHFFFAOYSA-N
XLogP3.98
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(diethylamino)propyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide (CID 2293724) is N-[3-(diethylamino)propyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide is CCN(CC)CCCNC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3.
What is the InChIKey of N-[3-(diethylamino)propyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide?
The InChIKey is JBASNHDIWKKDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O/c1-3-30(4-2)13-7-12-27-22(32)18-14-19-28-20-16-9-6-5-8-15(16)10-11-17(20)21(23(24,25)26)31(19)29-18/h5-6,8-9,14H,3-4,7,10-13H2,1-2H3,(H,27,32).
What are the key properties of N-[3-(diethylamino)propyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide?
N-[3-(diethylamino)propyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide has a molecular weight of 445.49 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide is sourced from PubChem (CID 2293724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).