N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-2-ethylbutanamide

C29H40FN3O2 — CID 16667091

IUPACN-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCC(C(C(=O)N(CC)CC)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C29H40FN3O2/c1-5-21(6-2)28(34)31-24-14-15-26(25(30)20-24)33-18-16-23(17-19-33)27(22-12-10-9-11-13-22)29(35)32(7-3)8-4/h9-15,20-21,23,27H,5-8,16-19H2,1-4H3,(H,31,34)
InChIKeyWEXSUGUJPGAIFU-UHFFFAOYSA-N
MW481.66 g/mol
LogP6.07
Rot. Bonds10

About N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-2-ethylbutanamide

N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-2-ethylbutanamide (PubChem CID 16667091) has the molecular formula C29H40FN3O2 and a molecular weight of 481.66 g/mol. Its IUPAC name is N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
PubChem CID16667091
Molecular FormulaC29H40FN3O2
Molecular Weight481.66 g/mol
Exact Mass481.31
IUPAC NameN-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCC(C(C(=O)N(CC)CC)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C29H40FN3O2/c1-5-21(6-2)28(34)31-24-14-15-26(25(30)20-24)33-18-16-23(17-19-33)27(22-12-10-9-11-13-22)29(35)32(7-3)8-4/h9-15,20-21,23,27H,5-8,16-19H2,1-4H3,(H,31,34)
InChIKeyWEXSUGUJPGAIFU-UHFFFAOYSA-N
XLogP6.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The IUPAC name of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-2-ethylbutanamide (CID 16667091) is N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-2-ethylbutanamide.
What is the SMILES notation for N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The canonical SMILES for N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1ccc(N2CCC(C(C(=O)N(CC)CC)c3ccccc3)CC2)c(F)c1.
What is the InChIKey of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The InChIKey is WEXSUGUJPGAIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN3O2/c1-5-21(6-2)28(34)31-24-14-15-26(25(30)20-24)33-18-16-23(17-19-33)27(22-12-10-9-11-13-22)29(35)32(7-3)8-4/h9-15,20-21,23,27H,5-8,16-19H2,1-4H3,(H,31,34).
What are the key properties of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-2-ethylbutanamide has a molecular weight of 481.66 g/mol, XLogP of 6.07, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-2-ethylbutanamide is sourced from PubChem (CID 16667091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).