[2-[3-[methyl-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid

C39H36F3N2O6P — CID 10169105

IUPAC[2-[3-[methyl-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
SMILESCN(C(=O)c1cc2ccccc2cc1C(=O)C(c1cccc2ccccc12)P(=O)(O)O)C1CCN(C(=O)CCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C39H36F3N2O6P/c1-43(30-19-21-44(22-20-30)35(45)18-15-25-13-16-29(17-14-25)39(40,41)42)38(47)34-24-28-9-3-2-8-27(28)23-33(34)36(46)37(51(48,49)50)32-12-6-10-26-7-4-5-11-31(26)32/h2-14,16-17,23-24,30,37H,15,18-22H2,1H3,(H2,48,49,50)
InChIKeyUHAPBXNLHUGRSZ-UHFFFAOYSA-N
MW716.69 g/mol
LogP7.81
Rot. Bonds9

About [2-[3-[methyl-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid

[2-[3-[methyl-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid (PubChem CID 10169105) has the molecular formula C39H36F3N2O6P and a molecular weight of 716.69 g/mol. Its IUPAC name is [2-[3-[methyl-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[3-[methyl-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
PubChem CID10169105
Molecular FormulaC39H36F3N2O6P
Molecular Weight716.69 g/mol
Exact Mass716.23
IUPAC Name[2-[3-[methyl-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
SMILESCN(C(=O)c1cc2ccccc2cc1C(=O)C(c1cccc2ccccc12)P(=O)(O)O)C1CCN(C(=O)CCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C39H36F3N2O6P/c1-43(30-19-21-44(22-20-30)35(45)18-15-25-13-16-29(17-14-25)39(40,41)42)38(47)34-24-28-9-3-2-8-27(28)23-33(34)36(46)37(51(48,49)50)32-12-6-10-26-7-4-5-11-31(26)32/h2-14,16-17,23-24,30,37H,15,18-22H2,1H3,(H2,48,49,50)
InChIKeyUHAPBXNLHUGRSZ-UHFFFAOYSA-N
XLogP7.81
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.69
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-[3-[cyclohexyl(methyl)carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
CID 10301386
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(2-diethoxyphosphoryl-2-naphthalen-1-ylacetyl)-N-methyl-N-[1-(naphthalene-2-carbonyl)piperidin-4-yl]naphthalene-2-carboxamide;methane;bis([2-[3-[methyl-[1-(naphthalene-2-carbonyl)piperidin-4-yl]carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid);hydroiodide
CID 160794706
[2-[3-[(1-acetylpiperidin-4-yl)methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
CID 67095650
1-(4-hydroxypiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 111108326
4-[3-[4-[acetyl(methyl)amino]piperidin-1-yl]-3-oxopropyl]benzoic acid
CID 119182756
N-[1-(3-phenylpropanoyl)piperidin-4-yl]naphthalene-1-carboxamide
CID 108554058
N-methyl-N-[(3R)-1-[(3R)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 10053938
N-[(2S)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-4-(trifluoromethyl)benzamide
CID 8701479
4-benzyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-4-carboxylic acid
CID 22240979
3-amino-1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]butan-1-one
CID 120872790
[2-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate
CID 118250031
(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 139490708

Frequently Asked Questions

What is the IUPAC name of [2-[3-[methyl-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
The IUPAC name of [2-[3-[methyl-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid (CID 10169105) is [2-[3-[methyl-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [2-[3-[methyl-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
The canonical SMILES for [2-[3-[methyl-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid is CN(C(=O)c1cc2ccccc2cc1C(=O)C(c1cccc2ccccc12)P(=O)(O)O)C1CCN(C(=O)CCc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [2-[3-[methyl-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
The InChIKey is UHAPBXNLHUGRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F3N2O6P/c1-43(30-19-21-44(22-20-30)35(45)18-15-25-13-16-29(17-14-25)39(40,41)42)38(47)34-24-28-9-3-2-8-27(28)23-33(34)36(46)37(51(48,49)50)32-12-6-10-26-7-4-5-11-31(26)32/h2-14,16-17,23-24,30,37H,15,18-22H2,1H3,(H2,48,49,50).
What are the key properties of [2-[3-[methyl-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
[2-[3-[methyl-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid has a molecular weight of 716.69 g/mol, XLogP of 7.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[methyl-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 10169105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).