tert-butyl 3-amino-5-phenylpiperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1-tritylindazol-5-yl)ethyl]-5-phenylpiperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-1-tritylindazole-5-carboxylic acid

C98H96FN9O7 — CID 160901988

IUPACtert-butyl 3-amino-5-phenylpiperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1-tritylindazol-5-yl)ethyl]-5-phenylpiperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-1-tritylindazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(CC(=O)c2ccc3c(c2)c(-c2ccncc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CC(c2ccccc2)C1.CC(C)(C)OC(=O)N1CC(N)CC(c2ccccc2)C1.O=C(O)c1ccc2c(c1)c(-c1ccncc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.[2H]CF
InChIInChI=1S/C49H46N4O3.C32H23N3O2.C16H24N2O2.CH3F/c1-48(2,3)56-47(55)52-33-35(30-39(34-52)36-16-8-4-9-17-36)31-45(54)38-24-25-44-43(32-38)46(37-26-28-50-29-27-37)51-53(44)49(40-18-10-5-11-19-40,41-20-12-6-13-21-41)42-22-14-7-15-23-42;36-31(37)24-16-17-29-28(22-24)30(23-18-20-33-21-19-23)34-35(29)32(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27;1-16(2,3)20-15(19)18-10-13(9-14(17)11-18)12-7-5-4-6-8-12;1-2/h4-29,32,35,39H,30-31,33-34H2,1-3H3;1-22H,(H,36,37);4-8,13-14H,9-11,17H2,1-3H3;1H3/i;;;1D
InChIKeySPPYLEXLEZCQBY-PBJKEDEQSA-N
MW1531.91 g/mol
LogP20.51
Rot. Bonds16

About tert-butyl 3-amino-5-phenylpiperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1-tritylindazol-5-yl)ethyl]-5-phenylpiperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-1-tritylindazole-5-carboxylic acid

tert-butyl 3-amino-5-phenylpiperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1-tritylindazol-5-yl)ethyl]-5-phenylpiperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-1-tritylindazole-5-carboxylic acid (PubChem CID 160901988) has the molecular formula C98H96FN9O7 and a molecular weight of 1531.91 g/mol. Its IUPAC name is tert-butyl 3-amino-5-phenylpiperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1-tritylindazol-5-yl)ethyl]-5-phenylpiperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-1-tritylindazole-5-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 3-amino-5-phenylpiperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1-tritylindazol-5-yl)ethyl]-5-phenylpiperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-1-tritylindazole-5-carboxylic acid
PubChem CID160901988
Molecular FormulaC98H96FN9O7
Molecular Weight1531.91 g/mol
Exact Mass1530.75
IUPAC Nametert-butyl 3-amino-5-phenylpiperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1-tritylindazol-5-yl)ethyl]-5-phenylpiperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-1-tritylindazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(CC(=O)c2ccc3c(c2)c(-c2ccncc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CC(c2ccccc2)C1.CC(C)(C)OC(=O)N1CC(N)CC(c2ccccc2)C1.O=C(O)c1ccc2c(c1)c(-c1ccncc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.[2H]CF
InChIInChI=1S/C49H46N4O3.C32H23N3O2.C16H24N2O2.CH3F/c1-48(2,3)56-47(55)52-33-35(30-39(34-52)36-16-8-4-9-17-36)31-45(54)38-24-25-44-43(32-38)46(37-26-28-50-29-27-37)51-53(44)49(40-18-10-5-11-19-40,41-20-12-6-13-21-41)42-22-14-7-15-23-42;36-31(37)24-16-17-29-28(22-24)30(23-18-20-33-21-19-23)34-35(29)32(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27;1-16(2,3)20-15(19)18-10-13(9-14(17)11-18)12-7-5-4-6-8-12;1-2/h4-29,32,35,39H,30-31,33-34H2,1-3H3;1-22H,(H,36,37);4-8,13-14H,9-11,17H2,1-3H3;1H3/i;;;1D
InChIKeySPPYLEXLEZCQBY-PBJKEDEQSA-N
XLogP20.51
TPSA200.89 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001531.91
LogP ≤ 520.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-5-phenylpiperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1-tritylindazol-5-yl)ethyl]-5-phenylpiperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-1-tritylindazole-5-carboxylic acid?
The IUPAC name of tert-butyl 3-amino-5-phenylpiperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1-tritylindazol-5-yl)ethyl]-5-phenylpiperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-1-tritylindazole-5-carboxylic acid (CID 160901988) is tert-butyl 3-amino-5-phenylpiperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1-tritylindazol-5-yl)ethyl]-5-phenylpiperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-1-tritylindazole-5-carboxylic acid.
What is the SMILES notation for tert-butyl 3-amino-5-phenylpiperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1-tritylindazol-5-yl)ethyl]-5-phenylpiperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-1-tritylindazole-5-carboxylic acid?
The canonical SMILES for tert-butyl 3-amino-5-phenylpiperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1-tritylindazol-5-yl)ethyl]-5-phenylpiperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-1-tritylindazole-5-carboxylic acid is CC(C)(C)OC(=O)N1CC(CC(=O)c2ccc3c(c2)c(-c2ccncc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CC(c2ccccc2)C1.CC(C)(C)OC(=O)N1CC(N)CC(c2ccccc2)C1.O=C(O)c1ccc2c(c1)c(-c1ccncc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.[2H]CF.
What is the InChIKey of tert-butyl 3-amino-5-phenylpiperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1-tritylindazol-5-yl)ethyl]-5-phenylpiperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-1-tritylindazole-5-carboxylic acid?
The InChIKey is SPPYLEXLEZCQBY-PBJKEDEQSA-N. The full InChI is InChI=1S/C49H46N4O3.C32H23N3O2.C16H24N2O2.CH3F/c1-48(2,3)56-47(55)52-33-35(30-39(34-52)36-16-8-4-9-17-36)31-45(54)38-24-25-44-43(32-38)46(37-26-28-50-29-27-37)51-53(44)49(40-18-10-5-11-19-40,41-20-12-6-13-21-41)42-22-14-7-15-23-42;36-31(37)24-16-17-29-28(22-24)30(23-18-20-33-21-19-23)34-35(29)32(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27;1-16(2,3)20-15(19)18-10-13(9-14(17)11-18)12-7-5-4-6-8-12;1-2/h4-29,32,35,39H,30-31,33-34H2,1-3H3;1-22H,(H,36,37);4-8,13-14H,9-11,17H2,1-3H3;1H3/i;;;1D.
What are the key properties of tert-butyl 3-amino-5-phenylpiperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1-tritylindazol-5-yl)ethyl]-5-phenylpiperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-1-tritylindazole-5-carboxylic acid?
tert-butyl 3-amino-5-phenylpiperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1-tritylindazol-5-yl)ethyl]-5-phenylpiperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-1-tritylindazole-5-carboxylic acid has a molecular weight of 1531.91 g/mol, XLogP of 20.51, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-5-phenylpiperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1-tritylindazol-5-yl)ethyl]-5-phenylpiperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-1-tritylindazole-5-carboxylic acid is sourced from PubChem (CID 160901988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).