4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2S)-1-(cyclopropylmethylamino)-4-[[2-(cyclopropylmethylamino)-3,4-dioxocyclobuten-1-yl]amino]-1-oxobutan-2-yl]benzamide

C37H39ClF3N9O5 — CID 90307277

IUPAC4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2S)-1-(cyclopropylmethylamino)-4-[[2-(cyclopropylmethylamino)-3,4-dioxocyclobuten-1-yl]amino]-1-oxobutan-2-yl]benzamide
SMILESO=C(N[C@@H](CCNc1c(NCC2CC2)c(=O)c1=O)C(=O)NCC1CC1)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C37H39ClF3N9O5/c38-24-9-7-23(8-10-24)36(14-15-36)50-34-47-33(48-35(49-34)55-19-37(39,40)41)45-25-11-5-22(6-12-25)31(53)46-26(32(54)44-18-21-3-4-21)13-16-42-27-28(30(52)29(27)51)43-17-20-1-2-20/h5-12,20-21,26,42-43H,1-4,13-19H2,(H,44,54)(H,46,53)(H2,45,47,48,49,50)/t26-/m0/s1
InChIKeySLPOSGWNKUPFGH-SANMLTNESA-N
MW782.22 g/mol
LogP4.86
Rot. Bonds19

About 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2S)-1-(cyclopropylmethylamino)-4-[[2-(cyclopropylmethylamino)-3,4-dioxocyclobuten-1-yl]amino]-1-oxobutan-2-yl]benzamide

4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2S)-1-(cyclopropylmethylamino)-4-[[2-(cyclopropylmethylamino)-3,4-dioxocyclobuten-1-yl]amino]-1-oxobutan-2-yl]benzamide (PubChem CID 90307277) has the molecular formula C37H39ClF3N9O5 and a molecular weight of 782.22 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-[(2S)-1-(cyclopropylmethylamino)-4-[[2-(cyclopropylmethylamino)-3,4-dioxocyclobuten-1-yl]amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2S)-1-(cyclopropylmethylamino)-4-[[2-(cyclopropylmethylamino)-3,4-dioxocyclobuten-1-yl]amino]-1-oxobutan-2-yl]benzamide
PubChem CID90307277
Molecular FormulaC37H39ClF3N9O5
Molecular Weight782.22 g/mol
Exact Mass781.27
IUPAC Name4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2S)-1-(cyclopropylmethylamino)-4-[[2-(cyclopropylmethylamino)-3,4-dioxocyclobuten-1-yl]amino]-1-oxobutan-2-yl]benzamide
SMILESO=C(N[C@@H](CCNc1c(NCC2CC2)c(=O)c1=O)C(=O)NCC1CC1)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C37H39ClF3N9O5/c38-24-9-7-23(8-10-24)36(14-15-36)50-34-47-33(48-35(49-34)55-19-37(39,40)41)45-25-11-5-22(6-12-25)31(53)46-26(32(54)44-18-21-3-4-21)13-16-42-27-28(30(52)29(27)51)43-17-20-1-2-20/h5-12,20-21,26,42-43H,1-4,13-19H2,(H,44,54)(H,46,53)(H2,45,47,48,49,50)/t26-/m0/s1
InChIKeySLPOSGWNKUPFGH-SANMLTNESA-N
XLogP4.86
TPSA188.36 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.22
LogP ≤ 54.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2S)-1-(cyclopropylmethylamino)-4-[[2-(cyclopropylmethylamino)-3,4-dioxocyclobuten-1-yl]amino]-1-oxobutan-2-yl]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-[(2S)-1-(cyclopropylmethylamino)-4-[[2-(cyclopropylmethylamino)-3,4-dioxocyclobuten-1-yl]amino]-1-oxobutan-2-yl]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-[(2S)-1-(cyclopropylmethylamino)-4-[[2-(cyclopropylmethylamino)-3,4-dioxocyclobuten-1-yl]amino]-1-oxobutan-2-yl]benzamide (CID 90307277) is 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2S)-1-(cyclopropylmethylamino)-4-[[2-(cyclopropylmethylamino)-3,4-dioxocyclobuten-1-yl]amino]-1-oxobutan-2-yl]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-[(2S)-1-(cyclopropylmethylamino)-4-[[2-(cyclopropylmethylamino)-3,4-dioxocyclobuten-1-yl]amino]-1-oxobutan-2-yl]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-[(2S)-1-(cyclopropylmethylamino)-4-[[2-(cyclopropylmethylamino)-3,4-dioxocyclobuten-1-yl]amino]-1-oxobutan-2-yl]benzamide is O=C(N[C@@H](CCNc1c(NCC2CC2)c(=O)c1=O)C(=O)NCC1CC1)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1.
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-[(2S)-1-(cyclopropylmethylamino)-4-[[2-(cyclopropylmethylamino)-3,4-dioxocyclobuten-1-yl]amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is SLPOSGWNKUPFGH-SANMLTNESA-N. The full InChI is InChI=1S/C37H39ClF3N9O5/c38-24-9-7-23(8-10-24)36(14-15-36)50-34-47-33(48-35(49-34)55-19-37(39,40)41)45-25-11-5-22(6-12-25)31(53)46-26(32(54)44-18-21-3-4-21)13-16-42-27-28(30(52)29(27)51)43-17-20-1-2-20/h5-12,20-21,26,42-43H,1-4,13-19H2,(H,44,54)(H,46,53)(H2,45,47,48,49,50)/t26-/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-[(2S)-1-(cyclopropylmethylamino)-4-[[2-(cyclopropylmethylamino)-3,4-dioxocyclobuten-1-yl]amino]-1-oxobutan-2-yl]benzamide?
4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2S)-1-(cyclopropylmethylamino)-4-[[2-(cyclopropylmethylamino)-3,4-dioxocyclobuten-1-yl]amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 782.22 g/mol, XLogP of 4.86, 19 rotatable bonds, 6 hydrogen bond donors, and 12 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-[(2S)-1-(cyclopropylmethylamino)-4-[[2-(cyclopropylmethylamino)-3,4-dioxocyclobuten-1-yl]amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 90307277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).