N-(diaminomethylidene)-4-[1-[6-[4-(methylsulfamoyl)phenoxy]pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide

C27H27F3N6O5S — CID 58269566

IUPACN-(diaminomethylidene)-4-[1-[6-[4-(methylsulfamoyl)phenoxy]pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCNS(=O)(=O)c1ccc(Oc2ccc(C(=O)N3CCC(c4ccc(C(=O)N=C(N)N)cc4C(F)(F)F)CC3)cn2)cc1
InChIInChI=1S/C27H27F3N6O5S/c1-33-42(39,40)20-6-4-19(5-7-20)41-23-9-3-18(15-34-23)25(38)36-12-10-16(11-13-36)21-8-2-17(24(37)35-26(31)32)14-22(21)27(28,29)30/h2-9,14-16,33H,10-13H2,1H3,(H4,31,32,35,37)
InChIKeyLYAXTHQFJQCSSL-UHFFFAOYSA-N
MW604.61 g/mol
LogP3.23
Rot. Bonds7

About N-(diaminomethylidene)-4-[1-[6-[4-(methylsulfamoyl)phenoxy]pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide

N-(diaminomethylidene)-4-[1-[6-[4-(methylsulfamoyl)phenoxy]pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 58269566) has the molecular formula C27H27F3N6O5S and a molecular weight of 604.61 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-[6-[4-(methylsulfamoyl)phenoxy]pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-[6-[4-(methylsulfamoyl)phenoxy]pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID58269566
Molecular FormulaC27H27F3N6O5S
Molecular Weight604.61 g/mol
Exact Mass604.17
IUPAC NameN-(diaminomethylidene)-4-[1-[6-[4-(methylsulfamoyl)phenoxy]pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCNS(=O)(=O)c1ccc(Oc2ccc(C(=O)N3CCC(c4ccc(C(=O)N=C(N)N)cc4C(F)(F)F)CC3)cn2)cc1
InChIInChI=1S/C27H27F3N6O5S/c1-33-42(39,40)20-6-4-19(5-7-20)41-23-9-3-18(15-34-23)25(38)36-12-10-16(11-13-36)21-8-2-17(24(37)35-26(31)32)14-22(21)27(28,29)30/h2-9,14-16,33H,10-13H2,1H3,(H4,31,32,35,37)
InChIKeyLYAXTHQFJQCSSL-UHFFFAOYSA-N
XLogP3.23
TPSA170.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.61
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 N-(diaminomethylidene)-4-[1-[6-[4-(methylsulfamoyl)phenoxy]pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-[6-[4-(methylsulfamoyl)phenoxy]pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 58269566) is N-(diaminomethylidene)-4-[1-[6-[4-(methylsulfamoyl)phenoxy]pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-[6-[4-(methylsulfamoyl)phenoxy]pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-[6-[4-(methylsulfamoyl)phenoxy]pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide is CNS(=O)(=O)c1ccc(Oc2ccc(C(=O)N3CCC(c4ccc(C(=O)N=C(N)N)cc4C(F)(F)F)CC3)cn2)cc1.
What is the InChIKey of N-(diaminomethylidene)-4-[1-[6-[4-(methylsulfamoyl)phenoxy]pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is LYAXTHQFJQCSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O5S/c1-33-42(39,40)20-6-4-19(5-7-20)41-23-9-3-18(15-34-23)25(38)36-12-10-16(11-13-36)21-8-2-17(24(37)35-26(31)32)14-22(21)27(28,29)30/h2-9,14-16,33H,10-13H2,1H3,(H4,31,32,35,37).
What are the key properties of N-(diaminomethylidene)-4-[1-[6-[4-(methylsulfamoyl)phenoxy]pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-[6-[4-(methylsulfamoyl)phenoxy]pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 604.61 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[1-[6-[4-(methylsulfamoyl)phenoxy]pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).