N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethoxy)piperidine-2-carboxamide

C23H34ClF4N3O5 — CID 146760152

About N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethoxy)piperidine-2-carboxamide

N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethoxy)piperidine-2-carboxamide (PubChem CID 146760152) has the molecular formula C23H34ClF4N3O5 and a molecular weight of 543.99 g/mol. Its IUPAC name is N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethoxy)piperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethoxy)piperidine-2-carboxamide
• PubChem CID: 146760152
• Molecular Formula: C23H34ClF4N3O5
• Molecular Weight: 543.99 g/mol
• Exact Mass: 543.21
• IUPAC Name: N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethoxy)piperidine-2-carboxamide
• SMILES: O=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CCC(OC(F)(F)F)CN3)(CC1)C[C@@H]2O
• InChI: InChI=1S/C23H34ClF4N3O5/c24-15-3-1-13(9-16(15)25)35-12-19(33)30-22-7-5-21(6-8-22,10-18(22)32)31-20(34)17-4-2-14(11-29-17)36-23(26,27)28/h13-18,29,32H,1-12H2,(H,30,33)(H,31,34)/t13?,14?,15?,16?,17?,18-,21?,22?/m0/s1
• InChIKey: ZCMUPNPISVCKPG-LYFBRCEXSA-N
• XLogP: 2.21
• TPSA: 108.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.99
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethoxy)piperidine-2-carboxamide?

The IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethoxy)piperidine-2-carboxamide (CID 146760152) is N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethoxy)piperidine-2-carboxamide.

What is the SMILES notation for N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethoxy)piperidine-2-carboxamide?

The canonical SMILES for N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethoxy)piperidine-2-carboxamide is O=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CCC(OC(F)(F)F)CN3)(CC1)C[C@@H]2O.

What is the InChIKey of N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethoxy)piperidine-2-carboxamide?

The InChIKey is ZCMUPNPISVCKPG-LYFBRCEXSA-N. The full InChI is InChI=1S/C23H34ClF4N3O5/c24-15-3-1-13(9-16(15)25)35-12-19(33)30-22-7-5-21(6-8-22,10-18(22)32)31-20(34)17-4-2-14(11-29-17)36-23(26,27)28/h13-18,29,32H,1-12H2,(H,30,33)(H,31,34)/t13?,14?,15?,16?,17?,18-,21?,22?/m0/s1.

What are the key properties of N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethoxy)piperidine-2-carboxamide?

N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethoxy)piperidine-2-carboxamide has a molecular weight of 543.99 g/mol, XLogP of 2.21, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethoxy)piperidine-2-carboxamide is sourced from PubChem (CID 146760152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).