1-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-2-morpholin-4-ylpropan-1-one

C37H64FNO2 — CID 90054942

IUPAC1-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-2-morpholin-4-ylpropan-1-one
SMILESCCCCCC1CCC(C2CCC(C3CCC(C4CCC(C(=O)C(C)(C)N5CCOCC5)CC4)CC3)C(F)C2)CC1
InChIInChI=1S/C37H64FNO2/c1-4-5-6-7-27-8-10-30(11-9-27)33-20-21-34(35(38)26-33)31-16-12-28(13-17-31)29-14-18-32(19-15-29)36(40)37(2,3)39-22-24-41-25-23-39/h27-35H,4-26H2,1-3H3
InChIKeyGYLBOEXXTFKPBK-UHFFFAOYSA-N
MW573.92 g/mol
LogP9.42
Rot. Bonds10

About 1-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-2-morpholin-4-ylpropan-1-one

1-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-2-morpholin-4-ylpropan-1-one (PubChem CID 90054942) has the molecular formula C37H64FNO2 and a molecular weight of 573.92 g/mol. Its IUPAC name is 1-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-2-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-2-morpholin-4-ylpropan-1-one
PubChem CID90054942
Molecular FormulaC37H64FNO2
Molecular Weight573.92 g/mol
Exact Mass573.49
IUPAC Name1-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-2-morpholin-4-ylpropan-1-one
SMILESCCCCCC1CCC(C2CCC(C3CCC(C4CCC(C(=O)C(C)(C)N5CCOCC5)CC4)CC3)C(F)C2)CC1
InChIInChI=1S/C37H64FNO2/c1-4-5-6-7-27-8-10-30(11-9-27)33-20-21-34(35(38)26-33)31-16-12-28(13-17-31)29-14-18-32(19-15-29)36(40)37(2,3)39-22-24-41-25-23-39/h27-35H,4-26H2,1-3H3
InChIKeyGYLBOEXXTFKPBK-UHFFFAOYSA-N
XLogP9.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.92
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-2-morpholin-4-ylpropan-1-one?
The IUPAC name of 1-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-2-morpholin-4-ylpropan-1-one (CID 90054942) is 1-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-2-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 1-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-2-morpholin-4-ylpropan-1-one?
The canonical SMILES for 1-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-2-morpholin-4-ylpropan-1-one is CCCCCC1CCC(C2CCC(C3CCC(C4CCC(C(=O)C(C)(C)N5CCOCC5)CC4)CC3)C(F)C2)CC1.
What is the InChIKey of 1-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-2-morpholin-4-ylpropan-1-one?
The InChIKey is GYLBOEXXTFKPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64FNO2/c1-4-5-6-7-27-8-10-30(11-9-27)33-20-21-34(35(38)26-33)31-16-12-28(13-17-31)29-14-18-32(19-15-29)36(40)37(2,3)39-22-24-41-25-23-39/h27-35H,4-26H2,1-3H3.
What are the key properties of 1-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-2-morpholin-4-ylpropan-1-one?
1-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-2-morpholin-4-ylpropan-1-one has a molecular weight of 573.92 g/mol, XLogP of 9.42, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-2-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 90054942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).