4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine

C20H24F3N5O3 — CID 11951248

IUPAC4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
SMILESNC1CCC(CNc2cc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H24F3N5O3/c21-20(22,23)31-18-4-2-1-3-14(18)11-26-19-9-16(17(12-27-19)28(29)30)25-10-13-5-7-15(24)8-6-13/h1-4,9,12-13,15H,5-8,10-11,24H2,(H2,25,26,27)
InChIKeyJDSHFCRLMNYYSU-UHFFFAOYSA-N
MW439.44 g/mol
LogP4.43
Rot. Bonds8

About 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine

4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine (PubChem CID 11951248) has the molecular formula C20H24F3N5O3 and a molecular weight of 439.44 g/mol. Its IUPAC name is 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
PubChem CID11951248
Molecular FormulaC20H24F3N5O3
Molecular Weight439.44 g/mol
Exact Mass439.18
IUPAC Name4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
SMILESNC1CCC(CNc2cc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H24F3N5O3/c21-20(22,23)31-18-4-2-1-3-14(18)11-26-19-9-16(17(12-27-19)28(29)30)25-10-13-5-7-15(24)8-6-13/h1-4,9,12-13,15H,5-8,10-11,24H2,(H2,25,26,27)
InChIKeyJDSHFCRLMNYYSU-UHFFFAOYSA-N
XLogP4.43
TPSA115.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine?
The IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine (CID 11951248) is 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine.
What is the SMILES notation for 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine?
The canonical SMILES for 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine is NC1CCC(CNc2cc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine?
The InChIKey is JDSHFCRLMNYYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O3/c21-20(22,23)31-18-4-2-1-3-14(18)11-26-19-9-16(17(12-27-19)28(29)30)25-10-13-5-7-15(24)8-6-13/h1-4,9,12-13,15H,5-8,10-11,24H2,(H2,25,26,27).
What are the key properties of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine?
4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine has a molecular weight of 439.44 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine is sourced from PubChem (CID 11951248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).