15-chloro-N-(2-methoxyethyl)-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

C19H16ClF3N4O2 — CID 2054974

IUPAC15-chloro-N-(2-methoxyethyl)-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
SMILESCOCCNC(=O)c1nn2c(C(F)(F)F)c3c(nc2c1Cl)-c1ccccc1CC3
InChIInChI=1S/C19H16ClF3N4O2/c1-29-9-8-24-18(28)15-13(20)17-25-14-11-5-3-2-4-10(11)6-7-12(14)16(19(21,22)23)27(17)26-15/h2-5H,6-9H2,1H3,(H,24,28)
InChIKeyQPEHKAQNWBRFQR-UHFFFAOYSA-N
MW424.81 g/mol
LogP3.54
Rot. Bonds4

About 15-chloro-N-(2-methoxyethyl)-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

15-chloro-N-(2-methoxyethyl)-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 2054974) has the molecular formula C19H16ClF3N4O2 and a molecular weight of 424.81 g/mol. Its IUPAC name is 15-chloro-N-(2-methoxyethyl)-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 Name15-chloro-N-(2-methoxyethyl)-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 CID2054974
Molecular FormulaC19H16ClF3N4O2
Molecular Weight424.81 g/mol
Exact Mass424.09
IUPAC Name15-chloro-N-(2-methoxyethyl)-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
SMILESCOCCNC(=O)c1nn2c(C(F)(F)F)c3c(nc2c1Cl)-c1ccccc1CC3
InChIInChI=1S/C19H16ClF3N4O2/c1-29-9-8-24-18(28)15-13(20)17-25-14-11-5-3-2-4-10(11)6-7-12(14)16(19(21,22)23)27(17)26-15/h2-5H,6-9H2,1H3,(H,24,28)
InChIKeyQPEHKAQNWBRFQR-UHFFFAOYSA-N
XLogP3.54
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 15-chloro-N-(2-methoxyethyl)-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 15-chloro-N-(2-methoxyethyl)-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 15-chloro-N-(2-methoxyethyl)-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 2054974) is 15-chloro-N-(2-methoxyethyl)-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 15-chloro-N-(2-methoxyethyl)-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 15-chloro-N-(2-methoxyethyl)-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 COCCNC(=O)c1nn2c(C(F)(F)F)c3c(nc2c1Cl)-c1ccccc1CC3.
What is the InChIKey of 15-chloro-N-(2-methoxyethyl)-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 QPEHKAQNWBRFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O2/c1-29-9-8-24-18(28)15-13(20)17-25-14-11-5-3-2-4-10(11)6-7-12(14)16(19(21,22)23)27(17)26-15/h2-5H,6-9H2,1H3,(H,24,28).
What are the key properties of 15-chloro-N-(2-methoxyethyl)-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?
15-chloro-N-(2-methoxyethyl)-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 424.81 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-N-(2-methoxyethyl)-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 2054974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).