N-[3-[1-[3-[[(2S)-2-(4-fluorophenyl)propanoyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide

C28H38FN3O2 — CID 16756185

IUPACN-[3-[1-[3-[[(2S)-2-(4-fluorophenyl)propanoyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide
SMILESCc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)[C@@H](C)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H38FN3O2/c1-19(2)27(33)31-25-11-6-20(3)26(18-25)23-12-16-32(17-13-23)15-5-14-30-28(34)21(4)22-7-9-24(29)10-8-22/h6-11,18-19,21,23H,5,12-17H2,1-4H3,(H,30,34)(H,31,33)/t21-/m0/s1
InChIKeyAFEOXYGIEXXWKX-NRFANRHFSA-N
MW467.63 g/mol
LogP5.22
Rot. Bonds9

About N-[3-[1-[3-[[(2S)-2-(4-fluorophenyl)propanoyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide

N-[3-[1-[3-[[(2S)-2-(4-fluorophenyl)propanoyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide (PubChem CID 16756185) has the molecular formula C28H38FN3O2 and a molecular weight of 467.63 g/mol. Its IUPAC name is N-[3-[1-[3-[[(2S)-2-(4-fluorophenyl)propanoyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[3-[[(2S)-2-(4-fluorophenyl)propanoyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide
PubChem CID16756185
Molecular FormulaC28H38FN3O2
Molecular Weight467.63 g/mol
Exact Mass467.29
IUPAC NameN-[3-[1-[3-[[(2S)-2-(4-fluorophenyl)propanoyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide
SMILESCc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)[C@@H](C)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H38FN3O2/c1-19(2)27(33)31-25-11-6-20(3)26(18-25)23-12-16-32(17-13-23)15-5-14-30-28(34)21(4)22-7-9-24(29)10-8-22/h6-11,18-19,21,23H,5,12-17H2,1-4H3,(H,30,34)(H,31,33)/t21-/m0/s1
InChIKeyAFEOXYGIEXXWKX-NRFANRHFSA-N
XLogP5.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.63
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-[1-[3-[[(2S)-2-(4-fluorophenyl)propanoyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[3-[[(2S)-2-(4-fluorophenyl)propanoyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide (CID 16756185) is N-[3-[1-[3-[[(2S)-2-(4-fluorophenyl)propanoyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[3-[[(2S)-2-(4-fluorophenyl)propanoyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[3-[[(2S)-2-(4-fluorophenyl)propanoyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide is Cc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)[C@@H](C)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[3-[1-[3-[[(2S)-2-(4-fluorophenyl)propanoyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide?
The InChIKey is AFEOXYGIEXXWKX-NRFANRHFSA-N. The full InChI is InChI=1S/C28H38FN3O2/c1-19(2)27(33)31-25-11-6-20(3)26(18-25)23-12-16-32(17-13-23)15-5-14-30-28(34)21(4)22-7-9-24(29)10-8-22/h6-11,18-19,21,23H,5,12-17H2,1-4H3,(H,30,34)(H,31,33)/t21-/m0/s1.
What are the key properties of N-[3-[1-[3-[[(2S)-2-(4-fluorophenyl)propanoyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide?
N-[3-[1-[3-[[(2S)-2-(4-fluorophenyl)propanoyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide has a molecular weight of 467.63 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3-[[(2S)-2-(4-fluorophenyl)propanoyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide is sourced from PubChem (CID 16756185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).