benzene-1,3-dicarboxylic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]benzoic acid

C51H65FN4O11 — CID 158131199

About benzene-1,3-dicarboxylic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]benzoic acid

benzene-1,3-dicarboxylic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]benzoic acid (PubChem CID 158131199) has the molecular formula C51H65FN4O11 and a molecular weight of 930.10 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: benzene-1,3-dicarboxylic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]benzoic acid
• PubChem CID: 158131199
• Molecular Formula: C51H65FN4O11
• Molecular Weight: 930.10 g/mol
• Exact Mass: 929.47
• IUPAC Name: benzene-1,3-dicarboxylic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]benzoic acid
• SMILES: CC(C)(C)OC(=O)NCc1cccc(C2CCN(C(=O)c3cccc(C(=O)O)c3)CC2)c1.CC(C)(C)OC(=O)NCc1cccc(C2CCNCC2)c1.O=C(O)c1cccc(C(=O)O)c1.[2H]CF
• InChI: InChI=1S/C25H30N2O5.C17H26N2O2.C8H6O4.CH3F/c1-25(2,3)32-24(31)26-16-17-6-4-7-19(14-17)18-10-12-27(13-11-18)22(28)20-8-5-9-21(15-20)23(29)30;1-17(2,3)21-16(20)19-12-13-5-4-6-15(11-13)14-7-9-18-10-8-14;9-7(10)5-2-1-3-6(4-5)8(11)12;1-2/h4-9,14-15,18H,10-13,16H2,1-3H3,(H,26,31)(H,29,30);4-6,11,14,18H,7-10,12H2,1-3H3,(H,19,20);1-4H,(H,9,10)(H,11,12);1H3/i;;;1D
• InChIKey: FSUHLWPZGQGHRV-PBJKEDEQSA-N
• XLogP: 9.28
• TPSA: 220.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.10
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]benzoic acid?

The IUPAC name of benzene-1,3-dicarboxylic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]benzoic acid (CID 158131199) is benzene-1,3-dicarboxylic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]benzoic acid.

What is the SMILES notation for benzene-1,3-dicarboxylic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]benzoic acid?

The canonical SMILES for benzene-1,3-dicarboxylic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]benzoic acid is CC(C)(C)OC(=O)NCc1cccc(C2CCN(C(=O)c3cccc(C(=O)O)c3)CC2)c1.CC(C)(C)OC(=O)NCc1cccc(C2CCNCC2)c1.O=C(O)c1cccc(C(=O)O)c1.[2H]CF.

What is the InChIKey of benzene-1,3-dicarboxylic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]benzoic acid?

The InChIKey is FSUHLWPZGQGHRV-PBJKEDEQSA-N. The full InChI is InChI=1S/C25H30N2O5.C17H26N2O2.C8H6O4.CH3F/c1-25(2,3)32-24(31)26-16-17-6-4-7-19(14-17)18-10-12-27(13-11-18)22(28)20-8-5-9-21(15-20)23(29)30;1-17(2,3)21-16(20)19-12-13-5-4-6-15(11-13)14-7-9-18-10-8-14;9-7(10)5-2-1-3-6(4-5)8(11)12;1-2/h4-9,14-15,18H,10-13,16H2,1-3H3,(H,26,31)(H,29,30);4-6,11,14,18H,7-10,12H2,1-3H3,(H,19,20);1-4H,(H,9,10)(H,11,12);1H3/i;;;1D.

What are the key properties of benzene-1,3-dicarboxylic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]benzoic acid?

benzene-1,3-dicarboxylic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]benzoic acid has a molecular weight of 930.10 g/mol, XLogP of 9.28, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzene-1,3-dicarboxylic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 158131199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).