5-[1-(4-ethylcyclohexyl)-4-(6-fluoro-3-pyridinyl)-3-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine

C39H52F2N2O — CID 67947718

IUPAC5-[1-(4-ethylcyclohexyl)-4-(6-fluoro-3-pyridinyl)-3-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine
SMILESCCCCCOc1ccc(C2CCC(C(Cc3ccc(F)nc3)C(CC3CCC(CC)CC3)c3ccc(F)nc3)CC2)cc1
InChIInChI=1S/C39H52F2N2O/c1-3-5-6-23-44-35-19-16-32(17-20-35)31-12-14-33(15-13-31)36(25-30-11-21-38(40)42-26-30)37(34-18-22-39(41)43-27-34)24-29-9-7-28(4-2)8-10-29/h11,16-22,26-29,31,33,36-37H,3-10,12-15,23-25H2,1-2H3
InChIKeyJRYNYMOINSTBSP-UHFFFAOYSA-N
MW602.85 g/mol
LogP10.85
Rot. Bonds14

About 5-[1-(4-ethylcyclohexyl)-4-(6-fluoro-3-pyridinyl)-3-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine

5-[1-(4-ethylcyclohexyl)-4-(6-fluoro-3-pyridinyl)-3-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine (PubChem CID 67947718) has the molecular formula C39H52F2N2O and a molecular weight of 602.85 g/mol. Its IUPAC name is 5-[1-(4-ethylcyclohexyl)-4-(6-fluoro-3-pyridinyl)-3-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine.

Molecular Properties

Compound Name5-[1-(4-ethylcyclohexyl)-4-(6-fluoro-3-pyridinyl)-3-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine
PubChem CID67947718
Molecular FormulaC39H52F2N2O
Molecular Weight602.85 g/mol
Exact Mass602.40
IUPAC Name5-[1-(4-ethylcyclohexyl)-4-(6-fluoro-3-pyridinyl)-3-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine
SMILESCCCCCOc1ccc(C2CCC(C(Cc3ccc(F)nc3)C(CC3CCC(CC)CC3)c3ccc(F)nc3)CC2)cc1
InChIInChI=1S/C39H52F2N2O/c1-3-5-6-23-44-35-19-16-32(17-20-35)31-12-14-33(15-13-31)36(25-30-11-21-38(40)42-26-30)37(34-18-22-39(41)43-27-34)24-29-9-7-28(4-2)8-10-29/h11,16-22,26-29,31,33,36-37H,3-10,12-15,23-25H2,1-2H3
InChIKeyJRYNYMOINSTBSP-UHFFFAOYSA-N
XLogP10.85
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.85
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-ethylcyclohexyl)-4-(6-fluoro-3-pyridinyl)-3-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine?
The IUPAC name of 5-[1-(4-ethylcyclohexyl)-4-(6-fluoro-3-pyridinyl)-3-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine (CID 67947718) is 5-[1-(4-ethylcyclohexyl)-4-(6-fluoro-3-pyridinyl)-3-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine.
What is the SMILES notation for 5-[1-(4-ethylcyclohexyl)-4-(6-fluoro-3-pyridinyl)-3-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine?
The canonical SMILES for 5-[1-(4-ethylcyclohexyl)-4-(6-fluoro-3-pyridinyl)-3-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine is CCCCCOc1ccc(C2CCC(C(Cc3ccc(F)nc3)C(CC3CCC(CC)CC3)c3ccc(F)nc3)CC2)cc1.
What is the InChIKey of 5-[1-(4-ethylcyclohexyl)-4-(6-fluoro-3-pyridinyl)-3-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine?
The InChIKey is JRYNYMOINSTBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52F2N2O/c1-3-5-6-23-44-35-19-16-32(17-20-35)31-12-14-33(15-13-31)36(25-30-11-21-38(40)42-26-30)37(34-18-22-39(41)43-27-34)24-29-9-7-28(4-2)8-10-29/h11,16-22,26-29,31,33,36-37H,3-10,12-15,23-25H2,1-2H3.
What are the key properties of 5-[1-(4-ethylcyclohexyl)-4-(6-fluoro-3-pyridinyl)-3-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine?
5-[1-(4-ethylcyclohexyl)-4-(6-fluoro-3-pyridinyl)-3-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine has a molecular weight of 602.85 g/mol, XLogP of 10.85, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-ethylcyclohexyl)-4-(6-fluoro-3-pyridinyl)-3-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine is sourced from PubChem (CID 67947718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).