2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide

C33H32ClF3N10O4S — CID 90140867

IUPAC2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide
SMILESCc1nnc(NC(=O)C(=O)N2CCC3(CCN(C(=O)c4ccc(Nc5nc(NC6(c7ccc(Cl)cc7)CC6)nc(OCC(F)(F)F)n5)cc4)C3)C2)s1
InChIInChI=1S/C33H32ClF3N10O4S/c1-19-44-45-30(52-19)39-24(48)26(50)47-15-13-31(17-47)12-14-46(16-31)25(49)20-2-8-23(9-3-20)38-27-40-28(42-29(41-27)51-18-33(35,36)37)43-32(10-11-32)21-4-6-22(34)7-5-21/h2-9H,10-18H2,1H3,(H,39,45,48)(H2,38,40,41,42,43)
InChIKeyRGBCRKQKNJTZJG-UHFFFAOYSA-N
MW757.20 g/mol
LogP5.17
Rot. Bonds9

About 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide

2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide (PubChem CID 90140867) has the molecular formula C33H32ClF3N10O4S and a molecular weight of 757.20 g/mol. Its IUPAC name is 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide
PubChem CID90140867
Molecular FormulaC33H32ClF3N10O4S
Molecular Weight757.20 g/mol
Exact Mass756.20
IUPAC Name2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide
SMILESCc1nnc(NC(=O)C(=O)N2CCC3(CCN(C(=O)c4ccc(Nc5nc(NC6(c7ccc(Cl)cc7)CC6)nc(OCC(F)(F)F)n5)cc4)C3)C2)s1
InChIInChI=1S/C33H32ClF3N10O4S/c1-19-44-45-30(52-19)39-24(48)26(50)47-15-13-31(17-47)12-14-46(16-31)25(49)20-2-8-23(9-3-20)38-27-40-28(42-29(41-27)51-18-33(35,36)37)43-32(10-11-32)21-4-6-22(34)7-5-21/h2-9H,10-18H2,1H3,(H,39,45,48)(H2,38,40,41,42,43)
InChIKeyRGBCRKQKNJTZJG-UHFFFAOYSA-N
XLogP5.17
TPSA167.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.20
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide?
The IUPAC name of 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide (CID 90140867) is 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide.
What is the SMILES notation for 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide?
The canonical SMILES for 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide is Cc1nnc(NC(=O)C(=O)N2CCC3(CCN(C(=O)c4ccc(Nc5nc(NC6(c7ccc(Cl)cc7)CC6)nc(OCC(F)(F)F)n5)cc4)C3)C2)s1.
What is the InChIKey of 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide?
The InChIKey is RGBCRKQKNJTZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF3N10O4S/c1-19-44-45-30(52-19)39-24(48)26(50)47-15-13-31(17-47)12-14-46(16-31)25(49)20-2-8-23(9-3-20)38-27-40-28(42-29(41-27)51-18-33(35,36)37)43-32(10-11-32)21-4-6-22(34)7-5-21/h2-9H,10-18H2,1H3,(H,39,45,48)(H2,38,40,41,42,43).
What are the key properties of 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide?
2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide has a molecular weight of 757.20 g/mol, XLogP of 5.17, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide is sourced from PubChem (CID 90140867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).