N-(1-aminoethylidene)-2-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]-5-(trifluoromethyl)pyridine-3-carboxamide

C21H32F3N5O2 — CID 123345563

IUPACN-(1-aminoethylidene)-2-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCC(NC1CCCCC1)C(CO)CNc1ncc(C(F)(F)F)cc1C(=O)/N=C(\C)N
InChIInChI=1S/C21H32F3N5O2/c1-3-18(29-16-7-5-4-6-8-16)14(12-30)10-26-19-17(20(31)28-13(2)25)9-15(11-27-19)21(22,23)24/h9,11,14,16,18,29-30H,3-8,10,12H2,1-2H3,(H,26,27)(H2,25,28,31)
InChIKeyIGZWLRKHJVEAHL-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.34
Rot. Bonds9

About N-(1-aminoethylidene)-2-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]-5-(trifluoromethyl)pyridine-3-carboxamide

N-(1-aminoethylidene)-2-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 123345563) has the molecular formula C21H32F3N5O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is N-(1-aminoethylidene)-2-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-aminoethylidene)-2-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID123345563
Molecular FormulaC21H32F3N5O2
Molecular Weight443.51 g/mol
Exact Mass443.25
IUPAC NameN-(1-aminoethylidene)-2-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCC(NC1CCCCC1)C(CO)CNc1ncc(C(F)(F)F)cc1C(=O)/N=C(\C)N
InChIInChI=1S/C21H32F3N5O2/c1-3-18(29-16-7-5-4-6-8-16)14(12-30)10-26-19-17(20(31)28-13(2)25)9-15(11-27-19)21(22,23)24/h9,11,14,16,18,29-30H,3-8,10,12H2,1-2H3,(H,26,27)(H2,25,28,31)
InChIKeyIGZWLRKHJVEAHL-UHFFFAOYSA-N
XLogP3.34
TPSA112.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(1-aminoethylidene)-2-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-(1-aminoethylidene)-2-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 123345563) is N-(1-aminoethylidene)-2-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(1-aminoethylidene)-2-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-(1-aminoethylidene)-2-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]-5-(trifluoromethyl)pyridine-3-carboxamide is CCC(NC1CCCCC1)C(CO)CNc1ncc(C(F)(F)F)cc1C(=O)/N=C(\C)N.
What is the InChIKey of N-(1-aminoethylidene)-2-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is IGZWLRKHJVEAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N5O2/c1-3-18(29-16-7-5-4-6-8-16)14(12-30)10-26-19-17(20(31)28-13(2)25)9-15(11-27-19)21(22,23)24/h9,11,14,16,18,29-30H,3-8,10,12H2,1-2H3,(H,26,27)(H2,25,28,31).
What are the key properties of N-(1-aminoethylidene)-2-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]-5-(trifluoromethyl)pyridine-3-carboxamide?
N-(1-aminoethylidene)-2-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 3.34, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethylidene)-2-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 123345563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).