13-[4-[(benzylamino)methyl]cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;benzyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;benzyl N-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]carbamate;methyl 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate;4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;4-(3,3,3-trifluoropropoxymethyl)cyclohexan-1-amine

C103H142F6N10O18Si — CID 159148244

About 13-[4-[(benzylamino)methyl]cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;benzyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;benzyl N-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]carbamate;methyl 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate;4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;4-(3,3,3-trifluoropropoxymethyl)cyclohexan-1-amine

13-[4-[(benzylamino)methyl]cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;benzyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;benzyl N-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]carbamate;methyl 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate;4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;4-(3,3,3-trifluoropropoxymethyl)cyclohexan-1-amine (PubChem CID 159148244) has the molecular formula C103H142F6N10O18Si and a molecular weight of 1950.39 g/mol. Its IUPAC name is 13-[4-[(benzylamino)methyl]cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;benzyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;benzyl N-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]carbamate;methyl 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate;4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;4-(3,3,3-trifluoropropoxymethyl)cyclohexan-1-amine.

Molecular Properties

• Compound Name: 13-[4-[(benzylamino)methyl]cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;benzyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;benzyl N-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]carbamate;methyl 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate;4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;4-(3,3,3-trifluoropropoxymethyl)cyclohexan-1-amine
• PubChem CID: 159148244
• Molecular Formula: C103H142F6N10O18Si
• Molecular Weight: 1950.39 g/mol
• Exact Mass: 1949.02
• IUPAC Name: 13-[4-[(benzylamino)methyl]cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;benzyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;benzyl N-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]carbamate;methyl 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate;4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;4-(3,3,3-trifluoropropoxymethyl)cyclohexan-1-amine
• SMILES: COC(=O)C1CCC(NC(=O)OCc2ccccc2)CC1.C[Si](C)(C)CCOCn1ccc2c1ncc1c(=O)[nH]c(=O)n(C3CCC(CNCc4ccccc4)CC3)c12.NC1CCC(COCCC(F)(F)F)CC1.O=C(NC1CCC(C(=O)O)CC1)OCc1ccccc1.O=C(NC1CCC(CO)CC1)OCc1ccccc1.O=C(NC1CCC(COCCC(F)(F)F)CC1)OCc1ccccc1
• InChI: InChI=1S/C29H39N5O3Si.C18H24F3NO3.C16H21NO4.C15H19NO4.C15H21NO3.C10H18F3NO/c1-38(2,3)16-15-37-20-33-14-13-24-26-25(19-31-27(24)33)28(35)32-29(36)34(26)23-11-9-22(10-12-23)18-30-17-21-7-5-4-6-8-21;19-18(20,21)10-11-24-12-15-6-8-16(9-7-15)22-17(23)25-13-14-4-2-1-3-5-14;1-20-15(18)13-7-9-14(10-8-13)17-16(19)21-11-12-5-3-2-4-6-12;17-14(18)12-6-8-13(9-7-12)16-15(19)20-10-11-4-2-1-3-5-11;17-10-12-6-8-14(9-7-12)16-15(18)19-11-13-4-2-1-3-5-13;11-10(12,13)5-6-15-7-8-1-3-9(14)4-2-8/h4-8,13-14,19,22-23,30H,9-12,15-18,20H2,1-3H3,(H,32,35,36);1-5,15-16H,6-13H2,(H,22,23);2-6,13-14H,7-11H2,1H3,(H,17,19);1-5,12-13H,6-10H2,(H,16,19)(H,17,18);1-5,12,14,17H,6-11H2,(H,16,18);8-9H,1-7,14H2
• InChIKey: KIYKXTUYOBYYCX-UHFFFAOYSA-N
• XLogP: 19.45
• TPSA: 375.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 33
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1950.39
LogP ≤ 5	19.45
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-[4-[(benzylamino)methyl]cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;benzyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;benzyl N-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]carbamate;methyl 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate;4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;4-(3,3,3-trifluoropropoxymethyl)cyclohexan-1-amine?

The IUPAC name of 13-[4-[(benzylamino)methyl]cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;benzyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;benzyl N-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]carbamate;methyl 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate;4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;4-(3,3,3-trifluoropropoxymethyl)cyclohexan-1-amine (CID 159148244) is 13-[4-[(benzylamino)methyl]cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;benzyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;benzyl N-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]carbamate;methyl 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate;4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;4-(3,3,3-trifluoropropoxymethyl)cyclohexan-1-amine.

What is the SMILES notation for 13-[4-[(benzylamino)methyl]cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;benzyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;benzyl N-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]carbamate;methyl 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate;4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;4-(3,3,3-trifluoropropoxymethyl)cyclohexan-1-amine?

The canonical SMILES for 13-[4-[(benzylamino)methyl]cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;benzyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;benzyl N-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]carbamate;methyl 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate;4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;4-(3,3,3-trifluoropropoxymethyl)cyclohexan-1-amine is COC(=O)C1CCC(NC(=O)OCc2ccccc2)CC1.C[Si](C)(C)CCOCn1ccc2c1ncc1c(=O)[nH]c(=O)n(C3CCC(CNCc4ccccc4)CC3)c12.NC1CCC(COCCC(F)(F)F)CC1.O=C(NC1CCC(C(=O)O)CC1)OCc1ccccc1.O=C(NC1CCC(CO)CC1)OCc1ccccc1.O=C(NC1CCC(COCCC(F)(F)F)CC1)OCc1ccccc1.

What is the InChIKey of 13-[4-[(benzylamino)methyl]cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;benzyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;benzyl N-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]carbamate;methyl 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate;4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;4-(3,3,3-trifluoropropoxymethyl)cyclohexan-1-amine?

The InChIKey is KIYKXTUYOBYYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O3Si.C18H24F3NO3.C16H21NO4.C15H19NO4.C15H21NO3.C10H18F3NO/c1-38(2,3)16-15-37-20-33-14-13-24-26-25(19-31-27(24)33)28(35)32-29(36)34(26)23-11-9-22(10-12-23)18-30-17-21-7-5-4-6-8-21;19-18(20,21)10-11-24-12-15-6-8-16(9-7-15)22-17(23)25-13-14-4-2-1-3-5-14;1-20-15(18)13-7-9-14(10-8-13)17-16(19)21-11-12-5-3-2-4-6-12;17-14(18)12-6-8-13(9-7-12)16-15(19)20-10-11-4-2-1-3-5-11;17-10-12-6-8-14(9-7-12)16-15(18)19-11-13-4-2-1-3-5-13;11-10(12,13)5-6-15-7-8-1-3-9(14)4-2-8/h4-8,13-14,19,22-23,30H,9-12,15-18,20H2,1-3H3,(H,32,35,36);1-5,15-16H,6-13H2,(H,22,23);2-6,13-14H,7-11H2,1H3,(H,17,19);1-5,12-13H,6-10H2,(H,16,19)(H,17,18);1-5,12,14,17H,6-11H2,(H,16,18);8-9H,1-7,14H2.

What are the key properties of 13-[4-[(benzylamino)methyl]cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;benzyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;benzyl N-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]carbamate;methyl 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate;4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;4-(3,3,3-trifluoropropoxymethyl)cyclohexan-1-amine?

13-[4-[(benzylamino)methyl]cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;benzyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;benzyl N-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]carbamate;methyl 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate;4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;4-(3,3,3-trifluoropropoxymethyl)cyclohexan-1-amine has a molecular weight of 1950.39 g/mol, XLogP of 19.45, 33 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-[(benzylamino)methyl]cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;benzyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;benzyl N-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]carbamate;methyl 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate;4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;4-(3,3,3-trifluoropropoxymethyl)cyclohexan-1-amine is sourced from PubChem (CID 159148244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).