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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide

C33H31ClF3N9O4S — CID 90140878

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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Nc1nccs1)C(=O)N1CCC2(CCN(C(=O)c3ccc(Nc4nc(NC5(c6ccc(Cl)cc6)CC5)nc(OCC(F)(F)F)n4)cc3)C2)C1
InChIInChI=1S/C33H31ClF3N9O4S/c34-22-5-3-21(4-6-22)32(9-10-32)44-28-41-27(42-29(43-28)50-19-33(35,36)37)39-23-7-1-20(2-8-23)25(48)45-14-11-31(17-45)12-15-46(18-31)26(49)24(47)40-30-38-13-16-51-30/h1-8,13,16H,9-12,14-15,17-19H2,(H,38,40,47)(H2,39,41,42,43,44)
InChIKeyDYRGUXWOPKKPEQ-UHFFFAOYSA-N
MW742.18 g/mol
LogP5.47
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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide

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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 90140878) has the molecular formula C33H31ClF3N9O4S and a molecular weight of 742.18 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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide.

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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide
PubChem CID90140878
Molecular FormulaC33H31ClF3N9O4S
Molecular Weight742.18 g/mol
Exact Mass741.19
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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Nc1nccs1)C(=O)N1CCC2(CCN(C(=O)c3ccc(Nc4nc(NC5(c6ccc(Cl)cc6)CC5)nc(OCC(F)(F)F)n4)cc3)C2)C1
InChIInChI=1S/C33H31ClF3N9O4S/c34-22-5-3-21(4-6-22)32(9-10-32)44-28-41-27(42-29(43-28)50-19-33(35,36)37)39-23-7-1-20(2-8-23)25(48)45-14-11-31(17-45)12-15-46(18-31)26(49)24(47)40-30-38-13-16-51-30/h1-8,13,16H,9-12,14-15,17-19H2,(H,38,40,47)(H2,39,41,42,43,44)
InChIKeyDYRGUXWOPKKPEQ-UHFFFAOYSA-N
XLogP5.47
TPSA154.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.18
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide 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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide?
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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide (CID 90140878) 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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide.
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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide?
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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide is O=C(Nc1nccs1)C(=O)N1CCC2(CCN(C(=O)c3ccc(Nc4nc(NC5(c6ccc(Cl)cc6)CC5)nc(OCC(F)(F)F)n4)cc3)C2)C1.
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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is DYRGUXWOPKKPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N9O4S/c34-22-5-3-21(4-6-22)32(9-10-32)44-28-41-27(42-29(43-28)50-19-33(35,36)37)39-23-7-1-20(2-8-23)25(48)45-14-11-31(17-45)12-15-46(18-31)26(49)24(47)40-30-38-13-16-51-30/h1-8,13,16H,9-12,14-15,17-19H2,(H,38,40,47)(H2,39,41,42,43,44).
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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide?
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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 742.18 g/mol, XLogP of 5.47, 9 rotatable bonds, 3 hydrogen bond donors, and 11 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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 90140878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).