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

C47H60F2N2O2 — CID 67924046

IUPAC5-[3-[4-(4-butoxyphenyl)cyclohexyl]-4-(6-fluoro-3-pyridinyl)-2-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine
SMILESCCCCCOc1ccc(C2CCC(C(C)(c3ccc(F)nc3)C(Cc3ccc(F)nc3)C3CCC(c4ccc(OCCCC)cc4)CC3)CC2)cc1
InChIInChI=1S/C47H60F2N2O2/c1-4-6-8-30-53-43-25-18-38(19-26-43)36-14-20-40(21-15-36)47(3,41-22-28-46(49)51-33-41)44(31-34-9-27-45(48)50-32-34)39-12-10-35(11-13-39)37-16-23-42(24-17-37)52-29-7-5-2/h9,16-19,22-28,32-33,35-36,39-40,44H,4-8,10-15,20-21,29-31H2,1-3H3
InChIKeyHUUXLNVYEMBKKT-UHFFFAOYSA-N
MW723.00 g/mol
LogP12.57
Rot. Bonds17

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

5-[3-[4-(4-butoxyphenyl)cyclohexyl]-4-(6-fluoro-3-pyridinyl)-2-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine (PubChem CID 67924046) has the molecular formula C47H60F2N2O2 and a molecular weight of 723.00 g/mol. Its IUPAC name is 5-[3-[4-(4-butoxyphenyl)cyclohexyl]-4-(6-fluoro-3-pyridinyl)-2-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine.

Molecular Properties

Compound Name5-[3-[4-(4-butoxyphenyl)cyclohexyl]-4-(6-fluoro-3-pyridinyl)-2-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine
PubChem CID67924046
Molecular FormulaC47H60F2N2O2
Molecular Weight723.00 g/mol
Exact Mass722.46
IUPAC Name5-[3-[4-(4-butoxyphenyl)cyclohexyl]-4-(6-fluoro-3-pyridinyl)-2-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine
SMILESCCCCCOc1ccc(C2CCC(C(C)(c3ccc(F)nc3)C(Cc3ccc(F)nc3)C3CCC(c4ccc(OCCCC)cc4)CC3)CC2)cc1
InChIInChI=1S/C47H60F2N2O2/c1-4-6-8-30-53-43-25-18-38(19-26-43)36-14-20-40(21-15-36)47(3,41-22-28-46(49)51-33-41)44(31-34-9-27-45(48)50-32-34)39-12-10-35(11-13-39)37-16-23-42(24-17-37)52-29-7-5-2/h9,16-19,22-28,32-33,35-36,39-40,44H,4-8,10-15,20-21,29-31H2,1-3H3
InChIKeyHUUXLNVYEMBKKT-UHFFFAOYSA-N
XLogP12.57
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.00
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-[4-(4-butoxyphenyl)cyclohexyl]-4-(6-fluoro-3-pyridinyl)-2-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine?
The IUPAC name of 5-[3-[4-(4-butoxyphenyl)cyclohexyl]-4-(6-fluoro-3-pyridinyl)-2-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine (CID 67924046) is 5-[3-[4-(4-butoxyphenyl)cyclohexyl]-4-(6-fluoro-3-pyridinyl)-2-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine.
What is the SMILES notation for 5-[3-[4-(4-butoxyphenyl)cyclohexyl]-4-(6-fluoro-3-pyridinyl)-2-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine?
The canonical SMILES for 5-[3-[4-(4-butoxyphenyl)cyclohexyl]-4-(6-fluoro-3-pyridinyl)-2-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine is CCCCCOc1ccc(C2CCC(C(C)(c3ccc(F)nc3)C(Cc3ccc(F)nc3)C3CCC(c4ccc(OCCCC)cc4)CC3)CC2)cc1.
What is the InChIKey of 5-[3-[4-(4-butoxyphenyl)cyclohexyl]-4-(6-fluoro-3-pyridinyl)-2-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine?
The InChIKey is HUUXLNVYEMBKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60F2N2O2/c1-4-6-8-30-53-43-25-18-38(19-26-43)36-14-20-40(21-15-36)47(3,41-22-28-46(49)51-33-41)44(31-34-9-27-45(48)50-32-34)39-12-10-35(11-13-39)37-16-23-42(24-17-37)52-29-7-5-2/h9,16-19,22-28,32-33,35-36,39-40,44H,4-8,10-15,20-21,29-31H2,1-3H3.
What are the key properties of 5-[3-[4-(4-butoxyphenyl)cyclohexyl]-4-(6-fluoro-3-pyridinyl)-2-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine?
5-[3-[4-(4-butoxyphenyl)cyclohexyl]-4-(6-fluoro-3-pyridinyl)-2-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine has a molecular weight of 723.00 g/mol, XLogP of 12.57, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(4-butoxyphenyl)cyclohexyl]-4-(6-fluoro-3-pyridinyl)-2-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine is sourced from PubChem (CID 67924046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).