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

C27H38ClFN4O3 — CID 67691998

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

4-N-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (PubChem CID 67691998) has the molecular formula C27H38ClFN4O3 and a molecular weight of 521.08 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
• PubChem CID: 67691998
• Molecular Formula: C27H38ClFN4O3
• Molecular Weight: 521.08 g/mol
• Exact Mass: 520.26
• IUPAC Name: 4-N-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
• SMILES: COCCNC1CCC(Nc2cc(-c3ccc(F)c(NCC4(OC)CCOCC4)c3)c(Cl)cn2)CC1
• InChI: InChI=1S/C27H38ClFN4O3/c1-34-14-11-30-20-4-6-21(7-5-20)33-26-16-22(23(28)17-31-26)19-3-8-24(29)25(15-19)32-18-27(35-2)9-12-36-13-10-27/h3,8,15-17,20-21,30,32H,4-7,9-14,18H2,1-2H3,(H,31,33)
• InChIKey: LDCPDCTYCSRVOR-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 76.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.08
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?

The IUPAC name of 4-N-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (CID 67691998) is 4-N-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-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-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?

The canonical SMILES for 4-N-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is COCCNC1CCC(Nc2cc(-c3ccc(F)c(NCC4(OC)CCOCC4)c3)c(Cl)cn2)CC1.

What is the InChIKey of 4-N-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?

The InChIKey is LDCPDCTYCSRVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClFN4O3/c1-34-14-11-30-20-4-6-21(7-5-20)33-26-16-22(23(28)17-31-26)19-3-8-24(29)25(15-19)32-18-27(35-2)9-12-36-13-10-27/h3,8,15-17,20-21,30,32H,4-7,9-14,18H2,1-2H3,(H,31,33).

What are the key properties of 4-N-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?

4-N-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine has a molecular weight of 521.08 g/mol, XLogP of 5.11, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 67691998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).