N-[(3S)-4-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxamide

C21H30Cl2F3N3O5 — CID 155634032

About N-[(3S)-4-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxamide

N-[(3S)-4-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxamide (PubChem CID 155634032) has the molecular formula C21H30Cl2F3N3O5 and a molecular weight of 532.39 g/mol. Its IUPAC name is N-[(3S)-4-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-4-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxamide
• PubChem CID: 155634032
• Molecular Formula: C21H30Cl2F3N3O5
• Molecular Weight: 532.39 g/mol
• Exact Mass: 531.15
• IUPAC Name: N-[(3S)-4-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxamide
• SMILES: O=C(COC1CCC(Cl)C(Cl)C1)NC12CCC(NC(=O)C3COC(C(F)(F)F)N3)(CC1)C[C@@H]2O
• InChI: InChI=1S/C21H30Cl2F3N3O5/c22-12-2-1-11(7-13(12)23)33-10-16(31)28-20-5-3-19(4-6-20,8-15(20)30)29-17(32)14-9-34-18(27-14)21(24,25)26/h11-15,18,27,30H,1-10H2,(H,28,31)(H,29,32)/t11?,12?,13?,14?,15-,18?,19?,20?/m0/s1
• InChIKey: XSTPOXIILYZJSC-FSIPAYJMSA-N
• XLogP: 1.70
• TPSA: 108.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.39
LogP ≤ 5	1.70
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-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxamide?

The IUPAC name of N-[(3S)-4-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxamide (CID 155634032) is N-[(3S)-4-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxamide.

What is the SMILES notation for N-[(3S)-4-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxamide?

The canonical SMILES for N-[(3S)-4-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxamide is O=C(COC1CCC(Cl)C(Cl)C1)NC12CCC(NC(=O)C3COC(C(F)(F)F)N3)(CC1)C[C@@H]2O.

What is the InChIKey of N-[(3S)-4-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxamide?

The InChIKey is XSTPOXIILYZJSC-FSIPAYJMSA-N. The full InChI is InChI=1S/C21H30Cl2F3N3O5/c22-12-2-1-11(7-13(12)23)33-10-16(31)28-20-5-3-19(4-6-20,8-15(20)30)29-17(32)14-9-34-18(27-14)21(24,25)26/h11-15,18,27,30H,1-10H2,(H,28,31)(H,29,32)/t11?,12?,13?,14?,15-,18?,19?,20?/m0/s1.

What are the key properties of N-[(3S)-4-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxamide?

N-[(3S)-4-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxamide has a molecular weight of 532.39 g/mol, XLogP of 1.70, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-4-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 155634032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).