3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]benzamide

C32H35F3N4O5 — CID 67813240

IUPAC3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1c(C)c2c(c(C)c1O)C(=O)CC(C)(CCCCOc1ccc(NC(=O)c3cccc(N=C(N)N)c3)cc1C(F)(F)F)O2
InChIInChI=1S/C32H35F3N4O5/c1-17-18(2)28-26(19(3)27(17)41)24(40)16-31(4,44-28)12-5-6-13-43-25-11-10-22(15-23(25)32(33,34)35)38-29(42)20-8-7-9-21(14-20)39-30(36)37/h7-11,14-15,41H,5-6,12-13,16H2,1-4H3,(H,38,42)(H4,36,37,39)
InChIKeyXRSMGQMTYWYWTM-UHFFFAOYSA-N
MW612.65 g/mol
LogP6.47
Rot. Bonds9

About 3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]benzamide

3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 67813240) has the molecular formula C32H35F3N4O5 and a molecular weight of 612.65 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID67813240
Molecular FormulaC32H35F3N4O5
Molecular Weight612.65 g/mol
Exact Mass612.26
IUPAC Name3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1c(C)c2c(c(C)c1O)C(=O)CC(C)(CCCCOc1ccc(NC(=O)c3cccc(N=C(N)N)c3)cc1C(F)(F)F)O2
InChIInChI=1S/C32H35F3N4O5/c1-17-18(2)28-26(19(3)27(17)41)24(40)16-31(4,44-28)12-5-6-13-43-25-11-10-22(15-23(25)32(33,34)35)38-29(42)20-8-7-9-21(14-20)39-30(36)37/h7-11,14-15,41H,5-6,12-13,16H2,1-4H3,(H,38,42)(H4,36,37,39)
InChIKeyXRSMGQMTYWYWTM-UHFFFAOYSA-N
XLogP6.47
TPSA149.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.65
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]benzamide (CID 67813240) is 3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]benzamide is Cc1c(C)c2c(c(C)c1O)C(=O)CC(C)(CCCCOc1ccc(NC(=O)c3cccc(N=C(N)N)c3)cc1C(F)(F)F)O2.
What is the InChIKey of 3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is XRSMGQMTYWYWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O5/c1-17-18(2)28-26(19(3)27(17)41)24(40)16-31(4,44-28)12-5-6-13-43-25-11-10-22(15-23(25)32(33,34)35)38-29(42)20-8-7-9-21(14-20)39-30(36)37/h7-11,14-15,41H,5-6,12-13,16H2,1-4H3,(H,38,42)(H4,36,37,39).
What are the key properties of 3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]benzamide?
3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 612.65 g/mol, XLogP of 6.47, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 67813240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).