2-(3,4-difluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyridine

C29H39F2NO — CID 18997856

IUPAC2-(3,4-difluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyridine
SMILESCOCCCC1CCC(C2CCC(CCc3ccc(-c4ccc(F)c(F)c4)nc3)CC2)CC1
InChIInChI=1S/C29H39F2NO/c1-33-18-2-3-21-6-11-24(12-7-21)25-13-8-22(9-14-25)4-5-23-10-17-29(32-20-23)26-15-16-27(30)28(31)19-26/h10,15-17,19-22,24-25H,2-9,11-14,18H2,1H3
InChIKeyDZEMVFHBHWOMLH-UHFFFAOYSA-N
MW455.63 g/mol
LogP8.00
Rot. Bonds9

About 2-(3,4-difluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyridine

2-(3,4-difluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyridine (PubChem CID 18997856) has the molecular formula C29H39F2NO and a molecular weight of 455.63 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyridine.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyridine
PubChem CID18997856
Molecular FormulaC29H39F2NO
Molecular Weight455.63 g/mol
Exact Mass455.30
IUPAC Name2-(3,4-difluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyridine
SMILESCOCCCC1CCC(C2CCC(CCc3ccc(-c4ccc(F)c(F)c4)nc3)CC2)CC1
InChIInChI=1S/C29H39F2NO/c1-33-18-2-3-21-6-11-24(12-7-21)25-13-8-22(9-14-25)4-5-23-10-17-29(32-20-23)26-15-16-27(30)28(31)19-26/h10,15-17,19-22,24-25H,2-9,11-14,18H2,1H3
InChIKeyDZEMVFHBHWOMLH-UHFFFAOYSA-N
XLogP8.00
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.63
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(3,4-difluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyridine?
The IUPAC name of 2-(3,4-difluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyridine (CID 18997856) is 2-(3,4-difluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyridine.
What is the SMILES notation for 2-(3,4-difluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyridine?
The canonical SMILES for 2-(3,4-difluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyridine is COCCCC1CCC(C2CCC(CCc3ccc(-c4ccc(F)c(F)c4)nc3)CC2)CC1.
What is the InChIKey of 2-(3,4-difluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyridine?
The InChIKey is DZEMVFHBHWOMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F2NO/c1-33-18-2-3-21-6-11-24(12-7-21)25-13-8-22(9-14-25)4-5-23-10-17-29(32-20-23)26-15-16-27(30)28(31)19-26/h10,15-17,19-22,24-25H,2-9,11-14,18H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyridine?
2-(3,4-difluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyridine has a molecular weight of 455.63 g/mol, XLogP of 8.00, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyridine is sourced from PubChem (CID 18997856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).