3,3-diamino-2-(11-chloro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide

C27H49ClF3N7O — CID 123945816

About 3,3-diamino-2-(11-chloro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(11-chloro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123945816) has the molecular formula C27H49ClF3N7O and a molecular weight of 580.18 g/mol. Its IUPAC name is 3,3-diamino-2-(11-chloro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(11-chloro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide
• PubChem CID: 123945816
• Molecular Formula: C27H49ClF3N7O
• Molecular Weight: 580.18 g/mol
• Exact Mass: 579.36
• IUPAC Name: 3,3-diamino-2-(11-chloro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide
• SMILES: NC(N)C(C(=O)NC1CNCCC1N1CCN(CC(F)(F)F)CC1)C1CC2(CCCCC2)CCCC(Cl)CN1
• InChI: InChI=1S/C27H49ClF3N7O/c28-19-5-4-9-26(7-2-1-3-8-26)15-20(35-16-19)23(24(32)33)25(39)36-21-17-34-10-6-22(21)38-13-11-37(12-14-38)18-27(29,30)31/h19-24,34-35H,1-18,32-33H2,(H,36,39)
• InChIKey: SUHASGZESDRKSN-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 111.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.18
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(11-chloro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(11-chloro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 123945816) is 3,3-diamino-2-(11-chloro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(11-chloro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(11-chloro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCCC1N1CCN(CC(F)(F)F)CC1)C1CC2(CCCCC2)CCCC(Cl)CN1.

What is the InChIKey of 3,3-diamino-2-(11-chloro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide?

The InChIKey is SUHASGZESDRKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49ClF3N7O/c28-19-5-4-9-26(7-2-1-3-8-26)15-20(35-16-19)23(24(32)33)25(39)36-21-17-34-10-6-22(21)38-13-11-37(12-14-38)18-27(29,30)31/h19-24,34-35H,1-18,32-33H2,(H,36,39).

What are the key properties of 3,3-diamino-2-(11-chloro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide?

3,3-diamino-2-(11-chloro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 580.18 g/mol, XLogP of 1.96, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(11-chloro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123945816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).