5-nitro-4-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine

C25H32F3N5O3 — CID 11951252

IUPAC5-nitro-4-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)cc1NCC1CCC(CN2CCCC2)CC1
InChIInChI=1S/C25H32F3N5O3/c26-25(27,28)36-23-6-2-1-5-20(23)15-30-24-13-21(22(16-31-24)33(34)35)29-14-18-7-9-19(10-8-18)17-32-11-3-4-12-32/h1-2,5-6,13,16,18-19H,3-4,7-12,14-15,17H2,(H2,29,30,31)
InChIKeyLPBKMEMRIIRTMK-UHFFFAOYSA-N
MW507.56 g/mol
LogP5.81
Rot. Bonds10

About 5-nitro-4-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine

5-nitro-4-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine (PubChem CID 11951252) has the molecular formula C25H32F3N5O3 and a molecular weight of 507.56 g/mol. Its IUPAC name is 5-nitro-4-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine.

Molecular Properties

Compound Name5-nitro-4-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
PubChem CID11951252
Molecular FormulaC25H32F3N5O3
Molecular Weight507.56 g/mol
Exact Mass507.25
IUPAC Name5-nitro-4-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)cc1NCC1CCC(CN2CCCC2)CC1
InChIInChI=1S/C25H32F3N5O3/c26-25(27,28)36-23-6-2-1-5-20(23)15-30-24-13-21(22(16-31-24)33(34)35)29-14-18-7-9-19(10-8-18)17-32-11-3-4-12-32/h1-2,5-6,13,16,18-19H,3-4,7-12,14-15,17H2,(H2,29,30,31)
InChIKeyLPBKMEMRIIRTMK-UHFFFAOYSA-N
XLogP5.81
TPSA92.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 55.81
H-Bond Donors ≤ 52
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 5-nitro-4-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine?
The IUPAC name of 5-nitro-4-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine (CID 11951252) is 5-nitro-4-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine.
What is the SMILES notation for 5-nitro-4-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine?
The canonical SMILES for 5-nitro-4-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine is O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)cc1NCC1CCC(CN2CCCC2)CC1.
What is the InChIKey of 5-nitro-4-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine?
The InChIKey is LPBKMEMRIIRTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5O3/c26-25(27,28)36-23-6-2-1-5-20(23)15-30-24-13-21(22(16-31-24)33(34)35)29-14-18-7-9-19(10-8-18)17-32-11-3-4-12-32/h1-2,5-6,13,16,18-19H,3-4,7-12,14-15,17H2,(H2,29,30,31).
What are the key properties of 5-nitro-4-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine?
5-nitro-4-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine has a molecular weight of 507.56 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine is sourced from PubChem (CID 11951252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).