tert-butyl 4-[[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide

C53H60Cl2F6N12O4 — CID 175748094

About tert-butyl 4-[[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide

tert-butyl 4-[[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide (PubChem CID 175748094) has the molecular formula C53H60Cl2F6N12O4 and a molecular weight of 1114.04 g/mol. Its IUPAC name is tert-butyl 4-[[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 4-[[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide
• PubChem CID: 175748094
• Molecular Formula: C53H60Cl2F6N12O4
• Molecular Weight: 1114.04 g/mol
• Exact Mass: 1112.41
• IUPAC Name: tert-butyl 4-[[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide
• SMILES: CN(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)[C@@H](c1ccc(N2CCCc3c2cnc2cc(Cl)nn32)cc1)C(F)(F)F.CN(C(=O)C1CCNCC1)[C@@H](c1ccc(N2CCCc3c2cnc2cc(Cl)nn32)cc1)C(F)(F)F
• InChI: InChI=1S/C29H34ClF3N6O3.C24H26ClF3N6O/c1-28(2,3)42-27(41)37-14-11-19(12-15-37)26(40)36(4)25(29(31,32)33)18-7-9-20(10-8-18)38-13-5-6-21-22(38)17-34-24-16-23(30)35-39(21)24;1-32(23(35)16-8-10-29-11-9-16)22(24(26,27)28)15-4-6-17(7-5-15)33-12-2-3-18-19(33)14-30-21-13-20(25)31-34(18)21/h7-10,16-17,19,25H,5-6,11-15H2,1-4H3;4-7,13-14,16,22,29H,2-3,8-12H2,1H3/t25-;22-/m00/s1
• InChIKey: DJROLMWEZDFUGC-JGZJHSASSA-N
• XLogP: 10.70
• TPSA: 149.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.04
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide?

The IUPAC name of tert-butyl 4-[[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide (CID 175748094) is tert-butyl 4-[[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide.

What is the SMILES notation for tert-butyl 4-[[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide?

The canonical SMILES for tert-butyl 4-[[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide is CN(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)[C@@H](c1ccc(N2CCCc3c2cnc2cc(Cl)nn32)cc1)C(F)(F)F.CN(C(=O)C1CCNCC1)[C@@H](c1ccc(N2CCCc3c2cnc2cc(Cl)nn32)cc1)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide?

The InChIKey is DJROLMWEZDFUGC-JGZJHSASSA-N. The full InChI is InChI=1S/C29H34ClF3N6O3.C24H26ClF3N6O/c1-28(2,3)42-27(41)37-14-11-19(12-15-37)26(40)36(4)25(29(31,32)33)18-7-9-20(10-8-18)38-13-5-6-21-22(38)17-34-24-16-23(30)35-39(21)24;1-32(23(35)16-8-10-29-11-9-16)22(24(26,27)28)15-4-6-17(7-5-15)33-12-2-3-18-19(33)14-30-21-13-20(25)31-34(18)21/h7-10,16-17,19,25H,5-6,11-15H2,1-4H3;4-7,13-14,16,22,29H,2-3,8-12H2,1H3/t25-;22-/m00/s1.

What are the key properties of tert-butyl 4-[[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide?

tert-butyl 4-[[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 1114.04 g/mol, XLogP of 10.70, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 175748094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).