N-cyclopropyl-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide

C33H41F4N3O2Si — CID 86722385

IUPACN-cyclopropyl-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide
SMILESCC[Si](CC)(CC)OC1(C(F)(F)F)CCC2(C(=O)NC3CC3)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCCC2C1
InChIInChI=1S/C33H41F4N3O2Si/c1-4-43(5-2,6-3)42-31(33(35,36)37)16-17-32(30(41)39-26-12-13-26)24(20-31)9-7-8-22-19-29-23(18-28(22)32)21-38-40(29)27-14-10-25(34)11-15-27/h10-11,14-15,18-19,21,24,26H,4-9,12-13,16-17,20H2,1-3H3,(H,39,41)
InChIKeyARJXTUAVIYYQAD-UHFFFAOYSA-N
MW615.79 g/mol
LogP8.14
Rot. Bonds8

About N-cyclopropyl-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide

N-cyclopropyl-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide (PubChem CID 86722385) has the molecular formula C33H41F4N3O2Si and a molecular weight of 615.79 g/mol. Its IUPAC name is N-cyclopropyl-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide
PubChem CID86722385
Molecular FormulaC33H41F4N3O2Si
Molecular Weight615.79 g/mol
Exact Mass615.29
IUPAC NameN-cyclopropyl-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide
SMILESCC[Si](CC)(CC)OC1(C(F)(F)F)CCC2(C(=O)NC3CC3)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCCC2C1
InChIInChI=1S/C33H41F4N3O2Si/c1-4-43(5-2,6-3)42-31(33(35,36)37)16-17-32(30(41)39-26-12-13-26)24(20-31)9-7-8-22-19-29-23(18-28(22)32)21-38-40(29)27-14-10-25(34)11-15-27/h10-11,14-15,18-19,21,24,26H,4-9,12-13,16-17,20H2,1-3H3,(H,39,41)
InChIKeyARJXTUAVIYYQAD-UHFFFAOYSA-N
XLogP8.14
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.79
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide?
The IUPAC name of N-cyclopropyl-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide (CID 86722385) is N-cyclopropyl-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide?
The canonical SMILES for N-cyclopropyl-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide is CC[Si](CC)(CC)OC1(C(F)(F)F)CCC2(C(=O)NC3CC3)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCCC2C1.
What is the InChIKey of N-cyclopropyl-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide?
The InChIKey is ARJXTUAVIYYQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F4N3O2Si/c1-4-43(5-2,6-3)42-31(33(35,36)37)16-17-32(30(41)39-26-12-13-26)24(20-31)9-7-8-22-19-29-23(18-28(22)32)21-38-40(29)27-14-10-25(34)11-15-27/h10-11,14-15,18-19,21,24,26H,4-9,12-13,16-17,20H2,1-3H3,(H,39,41).
What are the key properties of N-cyclopropyl-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide?
N-cyclopropyl-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide has a molecular weight of 615.79 g/mol, XLogP of 8.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide is sourced from PubChem (CID 86722385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).