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

C23H37ClFN3O5 — CID 148795706

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

N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(hydroxymethyl)piperidine-2-carboxamide (PubChem CID 148795706) has the molecular formula C23H37ClFN3O5 and a molecular weight of 490.02 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-(hydroxymethyl)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-(hydroxymethyl)piperidine-2-carboxamide
• PubChem CID: 148795706
• Molecular Formula: C23H37ClFN3O5
• Molecular Weight: 490.02 g/mol
• Exact Mass: 489.24
• IUPAC Name: N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(hydroxymethyl)piperidine-2-carboxamide
• SMILES: O=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CCC(CO)CN3)(CC1)C[C@@H]2O
• InChI: InChI=1S/C23H37ClFN3O5/c24-16-3-2-15(9-17(16)25)33-13-20(31)27-23-7-5-22(6-8-23,10-19(23)30)28-21(32)18-4-1-14(12-29)11-26-18/h14-19,26,29-30H,1-13H2,(H,27,31)(H,28,32)/t14?,15?,16?,17?,18?,19-,22?,23?/m0/s1
• InChIKey: OMEUJZCMANTBSO-BGVFDNEUSA-N
• XLogP: 0.91
• TPSA: 119.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.02
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	5
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-(hydroxymethyl)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-(hydroxymethyl)piperidine-2-carboxamide (CID 148795706) is N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(hydroxymethyl)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-(hydroxymethyl)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-(hydroxymethyl)piperidine-2-carboxamide is O=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CCC(CO)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-(hydroxymethyl)piperidine-2-carboxamide?

The InChIKey is OMEUJZCMANTBSO-BGVFDNEUSA-N. The full InChI is InChI=1S/C23H37ClFN3O5/c24-16-3-2-15(9-17(16)25)33-13-20(31)27-23-7-5-22(6-8-23,10-19(23)30)28-21(32)18-4-1-14(12-29)11-26-18/h14-19,26,29-30H,1-13H2,(H,27,31)(H,28,32)/t14?,15?,16?,17?,18?,19-,22?,23?/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-(hydroxymethyl)piperidine-2-carboxamide?

N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(hydroxymethyl)piperidine-2-carboxamide has a molecular weight of 490.02 g/mol, XLogP of 0.91, 7 rotatable bonds, 5 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-(hydroxymethyl)piperidine-2-carboxamide is sourced from PubChem (CID 148795706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).