4-N-[5-chloro-4-[3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine

C26H36ClFN4O2 — CID 67692061

IUPAC4-N-[5-chloro-4-[3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESCOCCNC1CCC(Nc2cc(-c3cccc(NCC4(F)CCOCC4)c3)c(Cl)cn2)CC1
InChIInChI=1S/C26H36ClFN4O2/c1-33-14-11-29-20-5-7-21(8-6-20)32-25-16-23(24(27)17-30-25)19-3-2-4-22(15-19)31-18-26(28)9-12-34-13-10-26/h2-4,15-17,20-21,29,31H,5-14,18H2,1H3,(H,30,32)
InChIKeyFBSMNQYIIYEWLR-UHFFFAOYSA-N
MW491.05 g/mol
LogP5.29
Rot. Bonds10

About 4-N-[5-chloro-4-[3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine

4-N-[5-chloro-4-[3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (PubChem CID 67692061) has the molecular formula C26H36ClFN4O2 and a molecular weight of 491.05 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
PubChem CID67692061
Molecular FormulaC26H36ClFN4O2
Molecular Weight491.05 g/mol
Exact Mass490.25
IUPAC Name4-N-[5-chloro-4-[3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESCOCCNC1CCC(Nc2cc(-c3cccc(NCC4(F)CCOCC4)c3)c(Cl)cn2)CC1
InChIInChI=1S/C26H36ClFN4O2/c1-33-14-11-29-20-5-7-21(8-6-20)32-25-16-23(24(27)17-30-25)19-3-2-4-22(15-19)31-18-26(28)9-12-34-13-10-26/h2-4,15-17,20-21,29,31H,5-14,18H2,1H3,(H,30,32)
InChIKeyFBSMNQYIIYEWLR-UHFFFAOYSA-N
XLogP5.29
TPSA67.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.05
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (CID 67692061) is 4-N-[5-chloro-4-[3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is COCCNC1CCC(Nc2cc(-c3cccc(NCC4(F)CCOCC4)c3)c(Cl)cn2)CC1.
What is the InChIKey of 4-N-[5-chloro-4-[3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The InChIKey is FBSMNQYIIYEWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClFN4O2/c1-33-14-11-29-20-5-7-21(8-6-20)32-25-16-23(24(27)17-30-25)19-3-2-4-22(15-19)31-18-26(28)9-12-34-13-10-26/h2-4,15-17,20-21,29,31H,5-14,18H2,1H3,(H,30,32).
What are the key properties of 4-N-[5-chloro-4-[3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine has a molecular weight of 491.05 g/mol, XLogP of 5.29, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-4-[3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 67692061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).