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

C31H36F2N4O3 — CID 18446870

IUPACN-[2-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccnc1C1CCN(CCCNC(=O)C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H36F2N4O3/c1-21(2)29(38)36-27-5-3-16-34-28(27)22-14-19-37(20-15-22)18-4-17-35-30(39)31(40,23-6-10-25(32)11-7-23)24-8-12-26(33)13-9-24/h3,5-13,16,21-22,40H,4,14-15,17-20H2,1-2H3,(H,35,39)(H,36,38)
InChIKeySXGSPQXICQFKQT-UHFFFAOYSA-N
MW550.65 g/mol
LogP4.58
Rot. Bonds10

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

N-[2-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide (PubChem CID 18446870) has the molecular formula C31H36F2N4O3 and a molecular weight of 550.65 g/mol. Its IUPAC name is N-[2-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide
PubChem CID18446870
Molecular FormulaC31H36F2N4O3
Molecular Weight550.65 g/mol
Exact Mass550.28
IUPAC NameN-[2-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccnc1C1CCN(CCCNC(=O)C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H36F2N4O3/c1-21(2)29(38)36-27-5-3-16-34-28(27)22-14-19-37(20-15-22)18-4-17-35-30(39)31(40,23-6-10-25(32)11-7-23)24-8-12-26(33)13-9-24/h3,5-13,16,21-22,40H,4,14-15,17-20H2,1-2H3,(H,35,39)(H,36,38)
InChIKeySXGSPQXICQFKQT-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-[2-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide?
The IUPAC name of N-[2-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide (CID 18446870) is N-[2-[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-[2-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccnc1C1CCN(CCCNC(=O)C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[2-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide?
The InChIKey is SXGSPQXICQFKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N4O3/c1-21(2)29(38)36-27-5-3-16-34-28(27)22-14-19-37(20-15-22)18-4-17-35-30(39)31(40,23-6-10-25(32)11-7-23)24-8-12-26(33)13-9-24/h3,5-13,16,21-22,40H,4,14-15,17-20H2,1-2H3,(H,35,39)(H,36,38).
What are the key properties of N-[2-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide?
N-[2-[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-[2-[1-[3-[[2,2-bis(4-fluorophenyl)-2-hydroxyacetyl]amino]propyl]piperidin-4-yl]-3-pyridinyl]-2-methylpropanamide is sourced from PubChem (CID 18446870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).