[2-[[2-[(3-chloro-4-fluorobenzoyl)amino]cyclohexyl]amino]-5-methyl-4-pyridinyl] nitrate

C19H20ClFN4O4 — CID 91183643

IUPAC[2-[[2-[(3-chloro-4-fluorobenzoyl)amino]cyclohexyl]amino]-5-methyl-4-pyridinyl] nitrate
SMILESCc1cnc(NC2CCCCC2NC(=O)c2ccc(F)c(Cl)c2)cc1O[N+](=O)[O-]
InChIInChI=1S/C19H20ClFN4O4/c1-11-10-22-18(9-17(11)29-25(27)28)23-15-4-2-3-5-16(15)24-19(26)12-6-7-14(21)13(20)8-12/h6-10,15-16H,2-5H2,1H3,(H,22,23)(H,24,26)
InChIKeyZCIIYQIDFHUTNA-UHFFFAOYSA-N
MW422.84 g/mol
LogP3.91
Rot. Bonds6

About [2-[[2-[(3-chloro-4-fluorobenzoyl)amino]cyclohexyl]amino]-5-methyl-4-pyridinyl] nitrate

[2-[[2-[(3-chloro-4-fluorobenzoyl)amino]cyclohexyl]amino]-5-methyl-4-pyridinyl] nitrate (PubChem CID 91183643) has the molecular formula C19H20ClFN4O4 and a molecular weight of 422.84 g/mol. Its IUPAC name is [2-[[2-[(3-chloro-4-fluorobenzoyl)amino]cyclohexyl]amino]-5-methyl-4-pyridinyl] nitrate.

Molecular Properties

Compound Name[2-[[2-[(3-chloro-4-fluorobenzoyl)amino]cyclohexyl]amino]-5-methyl-4-pyridinyl] nitrate
PubChem CID91183643
Molecular FormulaC19H20ClFN4O4
Molecular Weight422.84 g/mol
Exact Mass422.12
IUPAC Name[2-[[2-[(3-chloro-4-fluorobenzoyl)amino]cyclohexyl]amino]-5-methyl-4-pyridinyl] nitrate
SMILESCc1cnc(NC2CCCCC2NC(=O)c2ccc(F)c(Cl)c2)cc1O[N+](=O)[O-]
InChIInChI=1S/C19H20ClFN4O4/c1-11-10-22-18(9-17(11)29-25(27)28)23-15-4-2-3-5-16(15)24-19(26)12-6-7-14(21)13(20)8-12/h6-10,15-16H,2-5H2,1H3,(H,22,23)(H,24,26)
InChIKeyZCIIYQIDFHUTNA-UHFFFAOYSA-N
XLogP3.91
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [2-[[2-[(3-chloro-4-fluorobenzoyl)amino]cyclohexyl]amino]-5-methyl-4-pyridinyl] nitrate?
The IUPAC name of [2-[[2-[(3-chloro-4-fluorobenzoyl)amino]cyclohexyl]amino]-5-methyl-4-pyridinyl] nitrate (CID 91183643) is [2-[[2-[(3-chloro-4-fluorobenzoyl)amino]cyclohexyl]amino]-5-methyl-4-pyridinyl] nitrate.
What is the SMILES notation for [2-[[2-[(3-chloro-4-fluorobenzoyl)amino]cyclohexyl]amino]-5-methyl-4-pyridinyl] nitrate?
The canonical SMILES for [2-[[2-[(3-chloro-4-fluorobenzoyl)amino]cyclohexyl]amino]-5-methyl-4-pyridinyl] nitrate is Cc1cnc(NC2CCCCC2NC(=O)c2ccc(F)c(Cl)c2)cc1O[N+](=O)[O-].
What is the InChIKey of [2-[[2-[(3-chloro-4-fluorobenzoyl)amino]cyclohexyl]amino]-5-methyl-4-pyridinyl] nitrate?
The InChIKey is ZCIIYQIDFHUTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O4/c1-11-10-22-18(9-17(11)29-25(27)28)23-15-4-2-3-5-16(15)24-19(26)12-6-7-14(21)13(20)8-12/h6-10,15-16H,2-5H2,1H3,(H,22,23)(H,24,26).
What are the key properties of [2-[[2-[(3-chloro-4-fluorobenzoyl)amino]cyclohexyl]amino]-5-methyl-4-pyridinyl] nitrate?
[2-[[2-[(3-chloro-4-fluorobenzoyl)amino]cyclohexyl]amino]-5-methyl-4-pyridinyl] nitrate has a molecular weight of 422.84 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[(3-chloro-4-fluorobenzoyl)amino]cyclohexyl]amino]-5-methyl-4-pyridinyl] nitrate is sourced from PubChem (CID 91183643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).