[(Z)-4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-1-(4-fluorophenyl)but-1-enyl] nonadecanoate

C40H66FN3O3 — CID 177188807

IUPAC[(Z)-4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-1-(4-fluorophenyl)but-1-enyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)O/C(=C\CCN1CCC(C(N)=O)(N2CCCCC2)CC1)c1ccc(F)cc1
InChIInChI=1S/C40H66FN3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-38(45)47-37(35-24-26-36(41)27-25-35)22-21-30-43-33-28-40(29-34-43,39(42)46)44-31-19-17-20-32-44/h22,24-27H,2-21,23,28-34H2,1H3,(H2,42,46)/b37-22-
InChIKeyZHVFOOLHRCNQPT-GKVNEZTPSA-N
MW655.98 g/mol
LogP9.56
Rot. Bonds24

About [(Z)-4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-1-(4-fluorophenyl)but-1-enyl] nonadecanoate

[(Z)-4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-1-(4-fluorophenyl)but-1-enyl] nonadecanoate (PubChem CID 177188807) has the molecular formula C40H66FN3O3 and a molecular weight of 655.98 g/mol. Its IUPAC name is [(Z)-4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-1-(4-fluorophenyl)but-1-enyl] nonadecanoate.

Molecular Properties

Compound Name[(Z)-4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-1-(4-fluorophenyl)but-1-enyl] nonadecanoate
PubChem CID177188807
Molecular FormulaC40H66FN3O3
Molecular Weight655.98 g/mol
Exact Mass655.51
IUPAC Name[(Z)-4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-1-(4-fluorophenyl)but-1-enyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)O/C(=C\CCN1CCC(C(N)=O)(N2CCCCC2)CC1)c1ccc(F)cc1
InChIInChI=1S/C40H66FN3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-38(45)47-37(35-24-26-36(41)27-25-35)22-21-30-43-33-28-40(29-34-43,39(42)46)44-31-19-17-20-32-44/h22,24-27H,2-21,23,28-34H2,1H3,(H2,42,46)/b37-22-
InChIKeyZHVFOOLHRCNQPT-GKVNEZTPSA-N
XLogP9.56
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.98
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cyclohexanone;1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 21127187
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] undecanoate;hydrochloride
CID 171380006
2-piperidin-1-ylethyl heptadecanoate
CID 118631056
[4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate
CID 71317191
2-piperidin-1-ylethyl (Z)-octadec-9-enoate
CID 90811222
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 87246802
2-piperidin-1-ylethyl hexanoate
CID 59204070
1-(1-piperidin-1-ylcyclopentyl)nonan-1-one
CID 79059235
1-[4-(4-fluorophenoxy)phenyl]-6-piperidin-1-ylhexan-1-one;hydrochloride
CID 70071282
1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 101060427
2-piperidin-1-ylethyl 4-fluorobenzoate
CID 755786
bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate
CID 141297968

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-1-(4-fluorophenyl)but-1-enyl] nonadecanoate?
The IUPAC name of [(Z)-4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-1-(4-fluorophenyl)but-1-enyl] nonadecanoate (CID 177188807) is [(Z)-4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-1-(4-fluorophenyl)but-1-enyl] nonadecanoate.
What is the SMILES notation for [(Z)-4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-1-(4-fluorophenyl)but-1-enyl] nonadecanoate?
The canonical SMILES for [(Z)-4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-1-(4-fluorophenyl)but-1-enyl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)O/C(=C\CCN1CCC(C(N)=O)(N2CCCCC2)CC1)c1ccc(F)cc1.
What is the InChIKey of [(Z)-4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-1-(4-fluorophenyl)but-1-enyl] nonadecanoate?
The InChIKey is ZHVFOOLHRCNQPT-GKVNEZTPSA-N. The full InChI is InChI=1S/C40H66FN3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-38(45)47-37(35-24-26-36(41)27-25-35)22-21-30-43-33-28-40(29-34-43,39(42)46)44-31-19-17-20-32-44/h22,24-27H,2-21,23,28-34H2,1H3,(H2,42,46)/b37-22-.
What are the key properties of [(Z)-4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-1-(4-fluorophenyl)but-1-enyl] nonadecanoate?
[(Z)-4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-1-(4-fluorophenyl)but-1-enyl] nonadecanoate has a molecular weight of 655.98 g/mol, XLogP of 9.56, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-1-(4-fluorophenyl)but-1-enyl] nonadecanoate is sourced from PubChem (CID 177188807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).