(1-methylpiperidin-4-yl) 2-diethoxyphosphoryl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate

C23H34F3N2O6P — CID 174227415

IUPAC(1-methylpiperidin-4-yl) 2-diethoxyphosphoryl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate
SMILESCCOP(=O)(OCC)C(CC(=O)NC(C)c1ccc(C(F)(F)F)cc1)C(=O)OC1CCN(C)CC1
InChIInChI=1S/C23H34F3N2O6P/c1-5-32-35(31,33-6-2)20(22(30)34-19-11-13-28(4)14-12-19)15-21(29)27-16(3)17-7-9-18(10-8-17)23(24,25)26/h7-10,16,19-20H,5-6,11-15H2,1-4H3,(H,27,29)
InChIKeyWSQCFQDUKXKEJC-UHFFFAOYSA-N
MW522.50 g/mol
LogP4.54
Rot. Bonds11

About (1-methylpiperidin-4-yl) 2-diethoxyphosphoryl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate

(1-methylpiperidin-4-yl) 2-diethoxyphosphoryl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate (PubChem CID 174227415) has the molecular formula C23H34F3N2O6P and a molecular weight of 522.50 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 2-diethoxyphosphoryl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 2-diethoxyphosphoryl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate
PubChem CID174227415
Molecular FormulaC23H34F3N2O6P
Molecular Weight522.50 g/mol
Exact Mass522.21
IUPAC Name(1-methylpiperidin-4-yl) 2-diethoxyphosphoryl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate
SMILESCCOP(=O)(OCC)C(CC(=O)NC(C)c1ccc(C(F)(F)F)cc1)C(=O)OC1CCN(C)CC1
InChIInChI=1S/C23H34F3N2O6P/c1-5-32-35(31,33-6-2)20(22(30)34-19-11-13-28(4)14-12-19)15-21(29)27-16(3)17-7-9-18(10-8-17)23(24,25)26/h7-10,16,19-20H,5-6,11-15H2,1-4H3,(H,27,29)
InChIKeyWSQCFQDUKXKEJC-UHFFFAOYSA-N
XLogP4.54
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-morpholin-4-ylethyl 2-diethoxyphosphoryl-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate
CID 166098865
tert-butyl 2-diethoxyphosphoryl-3-methyl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate
CID 174214416
ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperidine-1-carboxylate
CID 46448992
3-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 119949428
2-(methylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 43711973
(R)-diethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methanamine
CID 171192056
3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 113385199
3-piperidin-3-yl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 119706901
N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide
CID 16895340
5-amino-4-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pentanamide
CID 82013742
2-pyrrolidin-2-yl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 61366605
(2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 79024381

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 2-diethoxyphosphoryl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate?
The IUPAC name of (1-methylpiperidin-4-yl) 2-diethoxyphosphoryl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate (CID 174227415) is (1-methylpiperidin-4-yl) 2-diethoxyphosphoryl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 2-diethoxyphosphoryl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate?
The canonical SMILES for (1-methylpiperidin-4-yl) 2-diethoxyphosphoryl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate is CCOP(=O)(OCC)C(CC(=O)NC(C)c1ccc(C(F)(F)F)cc1)C(=O)OC1CCN(C)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) 2-diethoxyphosphoryl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate?
The InChIKey is WSQCFQDUKXKEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3N2O6P/c1-5-32-35(31,33-6-2)20(22(30)34-19-11-13-28(4)14-12-19)15-21(29)27-16(3)17-7-9-18(10-8-17)23(24,25)26/h7-10,16,19-20H,5-6,11-15H2,1-4H3,(H,27,29).
What are the key properties of (1-methylpiperidin-4-yl) 2-diethoxyphosphoryl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate?
(1-methylpiperidin-4-yl) 2-diethoxyphosphoryl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate has a molecular weight of 522.50 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 2-diethoxyphosphoryl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate is sourced from PubChem (CID 174227415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).