N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C31H39FN2O2 — CID 142203458

IUPACN-[3-[1-[3-(4-fluorophenyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESC=C(/C=C\C=C/C)OC(CCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C31H39FN2O2/c1-5-6-7-9-24(4)36-30(26-12-14-28(32)15-13-26)18-21-34-19-16-25(17-20-34)27-10-8-11-29(22-27)33-31(35)23(2)3/h5-15,22-23,25,30H,4,16-21H2,1-3H3,(H,33,35)/b6-5-,9-7-
InChIKeyAXZIAPFNKNGHHC-LZWBOMALSA-N
MW490.66 g/mol
LogP7.39
Rot. Bonds11

About N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 142203458) has the molecular formula C31H39FN2O2 and a molecular weight of 490.66 g/mol. Its IUPAC name is N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[3-(4-fluorophenyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID142203458
Molecular FormulaC31H39FN2O2
Molecular Weight490.66 g/mol
Exact Mass490.30
IUPAC NameN-[3-[1-[3-(4-fluorophenyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESC=C(/C=C\C=C/C)OC(CCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C31H39FN2O2/c1-5-6-7-9-24(4)36-30(26-12-14-28(32)15-13-26)18-21-34-19-16-25(17-20-34)27-10-8-11-29(22-27)33-31(35)23(2)3/h5-15,22-23,25,30H,4,16-21H2,1-3H3,(H,33,35)/b6-5-,9-7-
InChIKeyAXZIAPFNKNGHHC-LZWBOMALSA-N
XLogP7.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.66
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 142203458) is N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide is C=C(/C=C\C=C/C)OC(CCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is AXZIAPFNKNGHHC-LZWBOMALSA-N. The full InChI is InChI=1S/C31H39FN2O2/c1-5-6-7-9-24(4)36-30(26-12-14-28(32)15-13-26)18-21-34-19-16-25(17-20-34)27-10-8-11-29(22-27)33-31(35)23(2)3/h5-15,22-23,25,30H,4,16-21H2,1-3H3,(H,33,35)/b6-5-,9-7-.
What are the key properties of N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 490.66 g/mol, XLogP of 7.39, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 142203458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).