N-[5-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide

C31H36F2N4O3 — CID 10325261

IUPACN-[5-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cncc(C2CCN(CCCNC(=O)C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C31H36F2N4O3/c1-21(2)29(38)36-28-18-23(19-34-20-28)22-12-16-37(17-13-22)15-3-14-35-30(39)31(40,24-4-8-26(32)9-5-24)25-6-10-27(33)11-7-25/h4-11,18-22,40H,3,12-17H2,1-2H3,(H,35,39)(H,36,38)
InChIKeyZGINJRNUMLSETP-UHFFFAOYSA-N
MW550.65 g/mol
LogP4.58
Rot. Bonds10

About N-[5-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide

N-[5-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide (PubChem CID 10325261) has the molecular formula C31H36F2N4O3 and a molecular weight of 550.65 g/mol. Its IUPAC name is N-[5-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide
PubChem CID10325261
Molecular FormulaC31H36F2N4O3
Molecular Weight550.65 g/mol
Exact Mass550.28
IUPAC NameN-[5-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cncc(C2CCN(CCCNC(=O)C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C31H36F2N4O3/c1-21(2)29(38)36-28-18-23(19-34-20-28)22-12-16-37(17-13-22)15-3-14-35-30(39)31(40,24-4-8-26(32)9-5-24)25-6-10-27(33)11-7-25/h4-11,18-22,40H,3,12-17H2,1-2H3,(H,35,39)(H,36,38)
InChIKeyZGINJRNUMLSETP-UHFFFAOYSA-N
XLogP4.58
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.65
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[5-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide?
The IUPAC name of N-[5-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide (CID 10325261) is N-[5-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide?
The canonical SMILES for N-[5-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide is CC(C)C(=O)Nc1cncc(C2CCN(CCCNC(=O)C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of N-[5-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide?
The InChIKey is ZGINJRNUMLSETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N4O3/c1-21(2)29(38)36-28-18-23(19-34-20-28)22-12-16-37(17-13-22)15-3-14-35-30(39)31(40,24-4-8-26(32)9-5-24)25-6-10-27(33)11-7-25/h4-11,18-22,40H,3,12-17H2,1-2H3,(H,35,39)(H,36,38).
What are the key properties of N-[5-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide?
N-[5-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide has a molecular weight of 550.65 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide is sourced from PubChem (CID 10325261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).