4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[4-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-cyclopropylcyclopropyl]amino]-4-oxobutyl]benzamide

C36H40ClF3N8O6S — CID 90261127

IUPAC4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[4-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-cyclopropylcyclopropyl]amino]-4-oxobutyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)N[C@]1(C(=O)NS(=O)(=O)C2CCC2)C[C@H]1C1CC1
InChIInChI=1S/C36H40ClF3N8O6S/c37-24-12-10-23(11-13-24)34(16-17-34)47-32-43-31(44-33(45-32)54-20-36(38,39)40)42-25-14-8-22(9-15-25)29(50)41-18-2-5-28(49)46-35(19-27(35)21-6-7-21)30(51)48-55(52,53)26-3-1-4-26/h8-15,21,26-27H,1-7,16-20H2,(H,41,50)(H,46,49)(H,48,51)(H2,42,43,44,45,47)/t27-,35+/m0/s1
InChIKeyDHZHQOQRWINKBC-JCVFDAPQSA-N
MW805.28 g/mol
LogP5.10
Rot. Bonds17

About 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[4-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-cyclopropylcyclopropyl]amino]-4-oxobutyl]benzamide

4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[4-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-cyclopropylcyclopropyl]amino]-4-oxobutyl]benzamide (PubChem CID 90261127) has the molecular formula C36H40ClF3N8O6S and a molecular weight of 805.28 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]-N-[4-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-cyclopropylcyclopropyl]amino]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[4-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-cyclopropylcyclopropyl]amino]-4-oxobutyl]benzamide
PubChem CID90261127
Molecular FormulaC36H40ClF3N8O6S
Molecular Weight805.28 g/mol
Exact Mass804.24
IUPAC Name4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[4-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-cyclopropylcyclopropyl]amino]-4-oxobutyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)N[C@]1(C(=O)NS(=O)(=O)C2CCC2)C[C@H]1C1CC1
InChIInChI=1S/C36H40ClF3N8O6S/c37-24-12-10-23(11-13-24)34(16-17-34)47-32-43-31(44-33(45-32)54-20-36(38,39)40)42-25-14-8-22(9-15-25)29(50)41-18-2-5-28(49)46-35(19-27(35)21-6-7-21)30(51)48-55(52,53)26-3-1-4-26/h8-15,21,26-27H,1-7,16-20H2,(H,41,50)(H,46,49)(H,48,51)(H2,42,43,44,45,47)/t27-,35+/m0/s1
InChIKeyDHZHQOQRWINKBC-JCVFDAPQSA-N
XLogP5.10
TPSA193.40 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.28
LogP ≤ 55.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[4-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-cyclopropylcyclopropyl]amino]-4-oxobutyl]benzamide with MolForge

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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]-N-[4-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-cyclopropylcyclopropyl]amino]-4-oxobutyl]benzamide?
The IUPAC name of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[4-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-cyclopropylcyclopropyl]amino]-4-oxobutyl]benzamide (CID 90261127) is 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[4-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-cyclopropylcyclopropyl]amino]-4-oxobutyl]benzamide.
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]-N-[4-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-cyclopropylcyclopropyl]amino]-4-oxobutyl]benzamide?
The canonical SMILES for 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[4-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-cyclopropylcyclopropyl]amino]-4-oxobutyl]benzamide is O=C(CCCNC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)N[C@]1(C(=O)NS(=O)(=O)C2CCC2)C[C@H]1C1CC1.
What is the InChIKey of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[4-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-cyclopropylcyclopropyl]amino]-4-oxobutyl]benzamide?
The InChIKey is DHZHQOQRWINKBC-JCVFDAPQSA-N. The full InChI is InChI=1S/C36H40ClF3N8O6S/c37-24-12-10-23(11-13-24)34(16-17-34)47-32-43-31(44-33(45-32)54-20-36(38,39)40)42-25-14-8-22(9-15-25)29(50)41-18-2-5-28(49)46-35(19-27(35)21-6-7-21)30(51)48-55(52,53)26-3-1-4-26/h8-15,21,26-27H,1-7,16-20H2,(H,41,50)(H,46,49)(H,48,51)(H2,42,43,44,45,47)/t27-,35+/m0/s1.
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]-N-[4-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-cyclopropylcyclopropyl]amino]-4-oxobutyl]benzamide?
4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[4-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-cyclopropylcyclopropyl]amino]-4-oxobutyl]benzamide has a molecular weight of 805.28 g/mol, XLogP of 5.10, 17 rotatable bonds, 5 hydrogen bond donors, and 11 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]-N-[4-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-cyclopropylcyclopropyl]amino]-4-oxobutyl]benzamide is sourced from PubChem (CID 90261127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).