4-[2-fluoro-4-[4-(4-propoxycyclohexyl)cyclohexen-1-yl]phenyl]-2,2,6,6-tetramethyl-1-propylpiperidine

C33H52FNO — CID 134486417

IUPAC4-[2-fluoro-4-[4-(4-propoxycyclohexyl)cyclohexen-1-yl]phenyl]-2,2,6,6-tetramethyl-1-propylpiperidine
SMILESCCCOC1CCC(C2CC=C(c3ccc(C4CC(C)(C)N(CCC)C(C)(C)C4)c(F)c3)CC2)CC1
InChIInChI=1S/C33H52FNO/c1-7-19-35-32(3,4)22-28(23-33(35,5)6)30-18-15-27(21-31(30)34)26-11-9-24(10-12-26)25-13-16-29(17-14-25)36-20-8-2/h11,15,18,21,24-25,28-29H,7-10,12-14,16-17,19-20,22-23H2,1-6H3
InChIKeyKJAMIFODLONCKG-UHFFFAOYSA-N
MW497.78 g/mol
LogP9.14
Rot. Bonds8

About 4-[2-fluoro-4-[4-(4-propoxycyclohexyl)cyclohexen-1-yl]phenyl]-2,2,6,6-tetramethyl-1-propylpiperidine

4-[2-fluoro-4-[4-(4-propoxycyclohexyl)cyclohexen-1-yl]phenyl]-2,2,6,6-tetramethyl-1-propylpiperidine (PubChem CID 134486417) has the molecular formula C33H52FNO and a molecular weight of 497.78 g/mol. Its IUPAC name is 4-[2-fluoro-4-[4-(4-propoxycyclohexyl)cyclohexen-1-yl]phenyl]-2,2,6,6-tetramethyl-1-propylpiperidine.

Molecular Properties

Compound Name4-[2-fluoro-4-[4-(4-propoxycyclohexyl)cyclohexen-1-yl]phenyl]-2,2,6,6-tetramethyl-1-propylpiperidine
PubChem CID134486417
Molecular FormulaC33H52FNO
Molecular Weight497.78 g/mol
Exact Mass497.40
IUPAC Name4-[2-fluoro-4-[4-(4-propoxycyclohexyl)cyclohexen-1-yl]phenyl]-2,2,6,6-tetramethyl-1-propylpiperidine
SMILESCCCOC1CCC(C2CC=C(c3ccc(C4CC(C)(C)N(CCC)C(C)(C)C4)c(F)c3)CC2)CC1
InChIInChI=1S/C33H52FNO/c1-7-19-35-32(3,4)22-28(23-33(35,5)6)30-18-15-27(21-31(30)34)26-11-9-24(10-12-26)25-13-16-29(17-14-25)36-20-8-2/h11,15,18,21,24-25,28-29H,7-10,12-14,16-17,19-20,22-23H2,1-6H3
InChIKeyKJAMIFODLONCKG-UHFFFAOYSA-N
XLogP9.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.78
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[4-(4-propoxycyclohexyl)cyclohexen-1-yl]phenyl]-2,2,6,6-tetramethyl-1-propylpiperidine?
The IUPAC name of 4-[2-fluoro-4-[4-(4-propoxycyclohexyl)cyclohexen-1-yl]phenyl]-2,2,6,6-tetramethyl-1-propylpiperidine (CID 134486417) is 4-[2-fluoro-4-[4-(4-propoxycyclohexyl)cyclohexen-1-yl]phenyl]-2,2,6,6-tetramethyl-1-propylpiperidine.
What is the SMILES notation for 4-[2-fluoro-4-[4-(4-propoxycyclohexyl)cyclohexen-1-yl]phenyl]-2,2,6,6-tetramethyl-1-propylpiperidine?
The canonical SMILES for 4-[2-fluoro-4-[4-(4-propoxycyclohexyl)cyclohexen-1-yl]phenyl]-2,2,6,6-tetramethyl-1-propylpiperidine is CCCOC1CCC(C2CC=C(c3ccc(C4CC(C)(C)N(CCC)C(C)(C)C4)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[2-fluoro-4-[4-(4-propoxycyclohexyl)cyclohexen-1-yl]phenyl]-2,2,6,6-tetramethyl-1-propylpiperidine?
The InChIKey is KJAMIFODLONCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52FNO/c1-7-19-35-32(3,4)22-28(23-33(35,5)6)30-18-15-27(21-31(30)34)26-11-9-24(10-12-26)25-13-16-29(17-14-25)36-20-8-2/h11,15,18,21,24-25,28-29H,7-10,12-14,16-17,19-20,22-23H2,1-6H3.
What are the key properties of 4-[2-fluoro-4-[4-(4-propoxycyclohexyl)cyclohexen-1-yl]phenyl]-2,2,6,6-tetramethyl-1-propylpiperidine?
4-[2-fluoro-4-[4-(4-propoxycyclohexyl)cyclohexen-1-yl]phenyl]-2,2,6,6-tetramethyl-1-propylpiperidine has a molecular weight of 497.78 g/mol, XLogP of 9.14, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[4-(4-propoxycyclohexyl)cyclohexen-1-yl]phenyl]-2,2,6,6-tetramethyl-1-propylpiperidine is sourced from PubChem (CID 134486417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).