acetic acid;13-[4-(aminomethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;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

C127H179F6N15O23Si2 — CID 158721027

About acetic acid;13-[4-(aminomethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;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

acetic acid;13-[4-(aminomethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;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 158721027) has the molecular formula C127H179F6N15O23Si2 and a molecular weight of 2454.07 g/mol. Its IUPAC name is acetic acid;13-[4-(aminomethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;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: acetic acid;13-[4-(aminomethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;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: 158721027
• Molecular Formula: C127H179F6N15O23Si2
• Molecular Weight: 2454.07 g/mol
• Exact Mass: 2452.27
• IUPAC Name: acetic acid;13-[4-(aminomethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;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: CC(=O)O.COC(=O)C1CCC(NC(=O)OCc2ccccc2)CC1.C[Si](C)(C)CCOCn1ccc2c1ncc1c(=O)[nH]c(=O)n(C3CCC(CN)CC3)c12.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.C22H33N5O3Si.C18H24F3NO3.C16H21NO4.C15H19NO4.C15H21NO3.C10H18F3NO.C2H4O2/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;1-31(2,3)11-10-30-14-26-9-8-17-19-18(13-24-20(17)26)21(28)25-22(29)27(19)16-6-4-15(12-23)5-7-16;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;1-2(3)4/h4-8,13-14,19,22-23,30H,9-12,15-18,20H2,1-3H3,(H,32,35,36);8-9,13,15-16H,4-7,10-12,14,23H2,1-3H3,(H,25,28,29);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;1H3,(H,3,4)
• InChIKey: VNPFQKSSEZMODM-UHFFFAOYSA-N
• XLogP: 22.58
• TPSA: 520.80 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 40
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2454.07
LogP ≤ 5	22.58
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

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 acetic acid;13-[4-(aminomethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;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 acetic acid;13-[4-(aminomethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;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 158721027) is acetic acid;13-[4-(aminomethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;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 acetic acid;13-[4-(aminomethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;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 acetic acid;13-[4-(aminomethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;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 CC(=O)O.COC(=O)C1CCC(NC(=O)OCc2ccccc2)CC1.C[Si](C)(C)CCOCn1ccc2c1ncc1c(=O)[nH]c(=O)n(C3CCC(CN)CC3)c12.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 acetic acid;13-[4-(aminomethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;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 VNPFQKSSEZMODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O3Si.C22H33N5O3Si.C18H24F3NO3.C16H21NO4.C15H19NO4.C15H21NO3.C10H18F3NO.C2H4O2/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;1-31(2,3)11-10-30-14-26-9-8-17-19-18(13-24-20(17)26)21(28)25-22(29)27(19)16-6-4-15(12-23)5-7-16;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;1-2(3)4/h4-8,13-14,19,22-23,30H,9-12,15-18,20H2,1-3H3,(H,32,35,36);8-9,13,15-16H,4-7,10-12,14,23H2,1-3H3,(H,25,28,29);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;1H3,(H,3,4).

What are the key properties of acetic acid;13-[4-(aminomethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;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?

acetic acid;13-[4-(aminomethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;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 2454.07 g/mol, XLogP of 22.58, 40 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;13-[4-(aminomethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;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 158721027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).