benzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate;2-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(2,4,5-trifluorophenyl)propanoic acid

C46H48F6N2O8 — CID 161230572

IUPACbenzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate;2-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(2,4,5-trifluorophenyl)propanoic acid
SMILESCCOC(=O)C(Cc1cc(F)c(F)cc1F)C1CCN(C(=O)OCc2ccccc2)CC1.O=C(O)C(Cc1cc(F)c(F)cc1F)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H26F3NO4.C22H22F3NO4/c1-2-31-23(29)19(12-18-13-21(26)22(27)14-20(18)25)17-8-10-28(11-9-17)24(30)32-15-16-6-4-3-5-7-16;23-18-12-20(25)19(24)11-16(18)10-17(21(27)28)15-6-8-26(9-7-15)22(29)30-13-14-4-2-1-3-5-14/h3-7,13-14,17,19H,2,8-12,15H2,1H3;1-5,11-12,15,17H,6-10,13H2,(H,27,28)
InChIKeyUYRWTIZILPLKHS-UHFFFAOYSA-N
MW870.88 g/mol
LogP9.27
Rot. Bonds13

About benzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate;2-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(2,4,5-trifluorophenyl)propanoic acid

benzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate;2-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(2,4,5-trifluorophenyl)propanoic acid (PubChem CID 161230572) has the molecular formula C46H48F6N2O8 and a molecular weight of 870.88 g/mol. Its IUPAC name is benzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate;2-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(2,4,5-trifluorophenyl)propanoic acid.

Molecular Properties

Compound Namebenzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate;2-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(2,4,5-trifluorophenyl)propanoic acid
PubChem CID161230572
Molecular FormulaC46H48F6N2O8
Molecular Weight870.88 g/mol
Exact Mass870.33
IUPAC Namebenzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate;2-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(2,4,5-trifluorophenyl)propanoic acid
SMILESCCOC(=O)C(Cc1cc(F)c(F)cc1F)C1CCN(C(=O)OCc2ccccc2)CC1.O=C(O)C(Cc1cc(F)c(F)cc1F)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H26F3NO4.C22H22F3NO4/c1-2-31-23(29)19(12-18-13-21(26)22(27)14-20(18)25)17-8-10-28(11-9-17)24(30)32-15-16-6-4-3-5-7-16;23-18-12-20(25)19(24)11-16(18)10-17(21(27)28)15-6-8-26(9-7-15)22(29)30-13-14-4-2-1-3-5-14/h3-7,13-14,17,19H,2,8-12,15H2,1H3;1-5,11-12,15,17H,6-10,13H2,(H,27,28)
InChIKeyUYRWTIZILPLKHS-UHFFFAOYSA-N
XLogP9.27
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.88
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate;2-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(2,4,5-trifluorophenyl)propanoic acid?
The IUPAC name of benzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate;2-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(2,4,5-trifluorophenyl)propanoic acid (CID 161230572) is benzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate;2-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(2,4,5-trifluorophenyl)propanoic acid.
What is the SMILES notation for benzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate;2-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(2,4,5-trifluorophenyl)propanoic acid?
The canonical SMILES for benzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate;2-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(2,4,5-trifluorophenyl)propanoic acid is CCOC(=O)C(Cc1cc(F)c(F)cc1F)C1CCN(C(=O)OCc2ccccc2)CC1.O=C(O)C(Cc1cc(F)c(F)cc1F)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate;2-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(2,4,5-trifluorophenyl)propanoic acid?
The InChIKey is UYRWTIZILPLKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO4.C22H22F3NO4/c1-2-31-23(29)19(12-18-13-21(26)22(27)14-20(18)25)17-8-10-28(11-9-17)24(30)32-15-16-6-4-3-5-7-16;23-18-12-20(25)19(24)11-16(18)10-17(21(27)28)15-6-8-26(9-7-15)22(29)30-13-14-4-2-1-3-5-14/h3-7,13-14,17,19H,2,8-12,15H2,1H3;1-5,11-12,15,17H,6-10,13H2,(H,27,28).
What are the key properties of benzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate;2-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(2,4,5-trifluorophenyl)propanoic acid?
benzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate;2-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(2,4,5-trifluorophenyl)propanoic acid has a molecular weight of 870.88 g/mol, XLogP of 9.27, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate;2-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(2,4,5-trifluorophenyl)propanoic acid is sourced from PubChem (CID 161230572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).