N-benzyl-2-[4-[4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]piperidin-1-yl]phenyl]acetamide

C30H36FN5O — CID 74499135

IUPACN-benzyl-2-[4-[4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]piperidin-1-yl]phenyl]acetamide
SMILESO=C(Cc1ccc(N2CCC(NCC3CNNC3c3ccc(F)cc3)CC2)cc1)NCc1ccccc1
InChIInChI=1S/C30H36FN5O/c31-26-10-8-24(9-11-26)30-25(21-34-35-30)20-32-27-14-16-36(17-15-27)28-12-6-22(7-13-28)18-29(37)33-19-23-4-2-1-3-5-23/h1-13,25,27,30,32,34-35H,14-21H2,(H,33,37)
InChIKeyMZDFZTPYFMMLNH-UHFFFAOYSA-N
MW501.65 g/mol
LogP3.71
Rot. Bonds9

About N-benzyl-2-[4-[4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]piperidin-1-yl]phenyl]acetamide

N-benzyl-2-[4-[4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]piperidin-1-yl]phenyl]acetamide (PubChem CID 74499135) has the molecular formula C30H36FN5O and a molecular weight of 501.65 g/mol. Its IUPAC name is N-benzyl-2-[4-[4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]piperidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]piperidin-1-yl]phenyl]acetamide
PubChem CID74499135
Molecular FormulaC30H36FN5O
Molecular Weight501.65 g/mol
Exact Mass501.29
IUPAC NameN-benzyl-2-[4-[4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]piperidin-1-yl]phenyl]acetamide
SMILESO=C(Cc1ccc(N2CCC(NCC3CNNC3c3ccc(F)cc3)CC2)cc1)NCc1ccccc1
InChIInChI=1S/C30H36FN5O/c31-26-10-8-24(9-11-26)30-25(21-34-35-30)20-32-27-14-16-36(17-15-27)28-12-6-22(7-13-28)18-29(37)33-19-23-4-2-1-3-5-23/h1-13,25,27,30,32,34-35H,14-21H2,(H,33,37)
InChIKeyMZDFZTPYFMMLNH-UHFFFAOYSA-N
XLogP3.71
TPSA68.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzamide
CID 46037582
N-benzyl-2-[4-[4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]phenyl]acetamide
CID 26328924
methyl 2-[[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]-methylamino]acetate
CID 126464692
N-benzyl-2-[4-[4-(1-thiophen-3-ylpropan-2-ylamino)piperidin-1-yl]phenyl]acetamide
CID 45208129
N-[1-(4-hydroxyphenyl)piperidin-4-yl]-2-phenylacetamide
CID 171351771
ethyl 4-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 26335358
2-[4-(benzylamino)phenyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42852618
N-benzyl-2-[4-[(4-fluorophenyl)methylamino]phenyl]acetamide
CID 46045383
N-[2-(3-fluorophenyl)ethyl]-2-[4-[4-(1,3-thiazol-2-ylmethylamino)piperidin-1-yl]phenyl]acetamide
CID 26344146
2-(cyclopropylamino)-N-[(4-fluorophenyl)methyl]acetamide
CID 60647225
2-(4-fluorophenyl)-N-[4-(4-phenylpiperazin-1-yl)phenyl]acetamide
CID 112983945
N-benzyl-5-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-2-carboxamide
CID 109187850

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]piperidin-1-yl]phenyl]acetamide?
The IUPAC name of N-benzyl-2-[4-[4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]piperidin-1-yl]phenyl]acetamide (CID 74499135) is N-benzyl-2-[4-[4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]piperidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-[4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]piperidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-benzyl-2-[4-[4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]piperidin-1-yl]phenyl]acetamide is O=C(Cc1ccc(N2CCC(NCC3CNNC3c3ccc(F)cc3)CC2)cc1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-[4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]piperidin-1-yl]phenyl]acetamide?
The InChIKey is MZDFZTPYFMMLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O/c31-26-10-8-24(9-11-26)30-25(21-34-35-30)20-32-27-14-16-36(17-15-27)28-12-6-22(7-13-28)18-29(37)33-19-23-4-2-1-3-5-23/h1-13,25,27,30,32,34-35H,14-21H2,(H,33,37).
What are the key properties of N-benzyl-2-[4-[4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]piperidin-1-yl]phenyl]acetamide?
N-benzyl-2-[4-[4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]piperidin-1-yl]phenyl]acetamide has a molecular weight of 501.65 g/mol, XLogP of 3.71, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]piperidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 74499135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).