benzyl 4-[ethyl-(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate;N-ethyl-N-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide;1-isocyanato-4-methoxybenzene;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid

C66H76F3N7O12 — CID 158658335

IUPACbenzyl 4-[ethyl-(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate;N-ethyl-N-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide;1-isocyanato-4-methoxybenzene;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
SMILESCCN(C(=O)C1CCN(C(=O)OCc2ccccc2)CC1)c1ccc(OC)cc1.CCN(C(=O)C1CCN(c2ncccc2C(F)(F)F)CC1)c1ccc(OC)cc1.COc1ccc(N=C=O)cc1.O=C(O)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C23H28N2O4.C21H24F3N3O2.C14H17NO4.C8H7NO2/c1-3-25(20-9-11-21(28-2)12-10-20)22(26)19-13-15-24(16-14-19)23(27)29-17-18-7-5-4-6-8-18;1-3-27(16-6-8-17(29-2)9-7-16)20(28)15-10-13-26(14-11-15)19-18(21(22,23)24)5-4-12-25-19;16-13(17)12-6-8-15(9-7-12)14(18)19-10-11-4-2-1-3-5-11;1-11-8-4-2-7(3-5-8)9-6-10/h4-12,19H,3,13-17H2,1-2H3;4-9,12,15H,3,10-11,13-14H2,1-2H3;1-5,12H,6-10H2,(H,16,17);2-5H,1H3
InChIKeyICKYRHLQFPOLPX-UHFFFAOYSA-N
MW1216.36 g/mol
LogP12.26
Rot. Bonds16

About benzyl 4-[ethyl-(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate;N-ethyl-N-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide;1-isocyanato-4-methoxybenzene;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid

benzyl 4-[ethyl-(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate;N-ethyl-N-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide;1-isocyanato-4-methoxybenzene;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid (PubChem CID 158658335) has the molecular formula C66H76F3N7O12 and a molecular weight of 1216.36 g/mol. Its IUPAC name is benzyl 4-[ethyl-(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate;N-ethyl-N-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide;1-isocyanato-4-methoxybenzene;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Namebenzyl 4-[ethyl-(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate;N-ethyl-N-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide;1-isocyanato-4-methoxybenzene;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
PubChem CID158658335
Molecular FormulaC66H76F3N7O12
Molecular Weight1216.36 g/mol
Exact Mass1215.55
IUPAC Namebenzyl 4-[ethyl-(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate;N-ethyl-N-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide;1-isocyanato-4-methoxybenzene;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
SMILESCCN(C(=O)C1CCN(C(=O)OCc2ccccc2)CC1)c1ccc(OC)cc1.CCN(C(=O)C1CCN(c2ncccc2C(F)(F)F)CC1)c1ccc(OC)cc1.COc1ccc(N=C=O)cc1.O=C(O)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C23H28N2O4.C21H24F3N3O2.C14H17NO4.C8H7NO2/c1-3-25(20-9-11-21(28-2)12-10-20)22(26)19-13-15-24(16-14-19)23(27)29-17-18-7-5-4-6-8-18;1-3-27(16-6-8-17(29-2)9-7-16)20(28)15-10-13-26(14-11-15)19-18(21(22,23)24)5-4-12-25-19;16-13(17)12-6-8-15(9-7-12)14(18)19-10-11-4-2-1-3-5-11;1-11-8-4-2-7(3-5-8)9-6-10/h4-12,19H,3,13-17H2,1-2H3;4-9,12,15H,3,10-11,13-14H2,1-2H3;1-5,12H,6-10H2,(H,16,17);2-5H,1H3
InChIKeyICKYRHLQFPOLPX-UHFFFAOYSA-N
XLogP12.26
TPSA210.25 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.36
LogP ≤ 512.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze benzyl 4-[ethyl-(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate;N-ethyl-N-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide;1-isocyanato-4-methoxybenzene;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[ethyl-(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate;N-ethyl-N-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide;1-isocyanato-4-methoxybenzene;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid?
The IUPAC name of benzyl 4-[ethyl-(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate;N-ethyl-N-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide;1-isocyanato-4-methoxybenzene;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid (CID 158658335) is benzyl 4-[ethyl-(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate;N-ethyl-N-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide;1-isocyanato-4-methoxybenzene;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid.
What is the SMILES notation for benzyl 4-[ethyl-(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate;N-ethyl-N-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide;1-isocyanato-4-methoxybenzene;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid?
The canonical SMILES for benzyl 4-[ethyl-(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate;N-ethyl-N-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide;1-isocyanato-4-methoxybenzene;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid is CCN(C(=O)C1CCN(C(=O)OCc2ccccc2)CC1)c1ccc(OC)cc1.CCN(C(=O)C1CCN(c2ncccc2C(F)(F)F)CC1)c1ccc(OC)cc1.COc1ccc(N=C=O)cc1.O=C(O)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[ethyl-(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate;N-ethyl-N-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide;1-isocyanato-4-methoxybenzene;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid?
The InChIKey is ICKYRHLQFPOLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4.C21H24F3N3O2.C14H17NO4.C8H7NO2/c1-3-25(20-9-11-21(28-2)12-10-20)22(26)19-13-15-24(16-14-19)23(27)29-17-18-7-5-4-6-8-18;1-3-27(16-6-8-17(29-2)9-7-16)20(28)15-10-13-26(14-11-15)19-18(21(22,23)24)5-4-12-25-19;16-13(17)12-6-8-15(9-7-12)14(18)19-10-11-4-2-1-3-5-11;1-11-8-4-2-7(3-5-8)9-6-10/h4-12,19H,3,13-17H2,1-2H3;4-9,12,15H,3,10-11,13-14H2,1-2H3;1-5,12H,6-10H2,(H,16,17);2-5H,1H3.
What are the key properties of benzyl 4-[ethyl-(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate;N-ethyl-N-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide;1-isocyanato-4-methoxybenzene;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid?
benzyl 4-[ethyl-(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate;N-ethyl-N-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide;1-isocyanato-4-methoxybenzene;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid has a molecular weight of 1216.36 g/mol, XLogP of 12.26, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[ethyl-(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate;N-ethyl-N-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide;1-isocyanato-4-methoxybenzene;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 158658335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).