[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-(2,7-diazaspiro[4.4]nonan-2-yl)methanone

C28H29ClF3N7O2 — CID 90142492

About [4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-(2,7-diazaspiro[4.4]nonan-2-yl)methanone

[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-(2,7-diazaspiro[4.4]nonan-2-yl)methanone (PubChem CID 90142492) has the molecular formula C28H29ClF3N7O2 and a molecular weight of 588.03 g/mol. Its IUPAC name is [4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-(2,7-diazaspiro[4.4]nonan-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-(2,7-diazaspiro[4.4]nonan-2-yl)methanone
• PubChem CID: 90142492
• Molecular Formula: C28H29ClF3N7O2
• Molecular Weight: 588.03 g/mol
• Exact Mass: 587.20
• IUPAC Name: [4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-(2,7-diazaspiro[4.4]nonan-2-yl)methanone
• SMILES: O=C(c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)N1CCC2(CCNC2)C1
• InChI: InChI=1S/C28H29ClF3N7O2/c29-20-5-3-19(4-6-20)27(9-10-27)38-24-35-23(36-25(37-24)41-17-28(30,31)32)34-21-7-1-18(2-8-21)22(40)39-14-12-26(16-39)11-13-33-15-26/h1-8,33H,9-17H2,(H2,34,35,36,37,38)
• InChIKey: RIYCCXXOMPFGRX-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.03
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-(2,7-diazaspiro[4.4]nonan-2-yl)methanone?

The IUPAC name of [4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-(2,7-diazaspiro[4.4]nonan-2-yl)methanone (CID 90142492) is [4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-(2,7-diazaspiro[4.4]nonan-2-yl)methanone.

What is the SMILES notation for [4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-(2,7-diazaspiro[4.4]nonan-2-yl)methanone?

The canonical SMILES for [4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-(2,7-diazaspiro[4.4]nonan-2-yl)methanone is O=C(c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)N1CCC2(CCNC2)C1.

What is the InChIKey of [4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-(2,7-diazaspiro[4.4]nonan-2-yl)methanone?

The InChIKey is RIYCCXXOMPFGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N7O2/c29-20-5-3-19(4-6-20)27(9-10-27)38-24-35-23(36-25(37-24)41-17-28(30,31)32)34-21-7-1-18(2-8-21)22(40)39-14-12-26(16-39)11-13-33-15-26/h1-8,33H,9-17H2,(H2,34,35,36,37,38).

What are the key properties of [4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-(2,7-diazaspiro[4.4]nonan-2-yl)methanone?

[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-(2,7-diazaspiro[4.4]nonan-2-yl)methanone has a molecular weight of 588.03 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-(2,7-diazaspiro[4.4]nonan-2-yl)methanone is sourced from PubChem (CID 90142492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).