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

C19H22F3N5O3 — CID 11951249

IUPAC5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)cc1NCC1CCNCC1
InChIInChI=1S/C19H22F3N5O3/c20-19(21,22)30-17-4-2-1-3-14(17)11-25-18-9-15(16(12-26-18)27(28)29)24-10-13-5-7-23-8-6-13/h1-4,9,12-13,23H,5-8,10-11H2,(H2,24,25,26)
InChIKeyKVGFBVLPWVUCJH-UHFFFAOYSA-N
MW425.41 g/mol
LogP3.91
Rot. Bonds8

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

5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine (PubChem CID 11951249) has the molecular formula C19H22F3N5O3 and a molecular weight of 425.41 g/mol. Its IUPAC name is 5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine.

Molecular Properties

Compound Name5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
PubChem CID11951249
Molecular FormulaC19H22F3N5O3
Molecular Weight425.41 g/mol
Exact Mass425.17
IUPAC Name5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)cc1NCC1CCNCC1
InChIInChI=1S/C19H22F3N5O3/c20-19(21,22)30-17-4-2-1-3-14(17)11-25-18-9-15(16(12-26-18)27(28)29)24-10-13-5-7-23-8-6-13/h1-4,9,12-13,23H,5-8,10-11H2,(H2,24,25,26)
InChIKeyKVGFBVLPWVUCJH-UHFFFAOYSA-N
XLogP3.91
TPSA101.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.91
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 5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine?
The IUPAC name of 5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine (CID 11951249) is 5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine.
What is the SMILES notation for 5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine?
The canonical SMILES for 5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine is O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)cc1NCC1CCNCC1.
What is the InChIKey of 5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine?
The InChIKey is KVGFBVLPWVUCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O3/c20-19(21,22)30-17-4-2-1-3-14(17)11-25-18-9-15(16(12-26-18)27(28)29)24-10-13-5-7-23-8-6-13/h1-4,9,12-13,23H,5-8,10-11H2,(H2,24,25,26).
What are the key properties of 5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine?
5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine has a molecular weight of 425.41 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine is sourced from PubChem (CID 11951249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).