[[5-cyclopropyl-4-[[(3R,6R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-6-methylpiperidin-3-yl]methoxy]-2-fluorobenzoyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate

C29H32Cl2F4N2O6S — CID 141450974

About [[5-cyclopropyl-4-[[(3R,6R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-6-methylpiperidin-3-yl]methoxy]-2-fluorobenzoyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate

[[5-cyclopropyl-4-[[(3R,6R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-6-methylpiperidin-3-yl]methoxy]-2-fluorobenzoyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 141450974) has the molecular formula C29H32Cl2F4N2O6S and a molecular weight of 683.55 g/mol. Its IUPAC name is [[5-cyclopropyl-4-[[(3R,6R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-6-methylpiperidin-3-yl]methoxy]-2-fluorobenzoyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[5-cyclopropyl-4-[[(3R,6R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-6-methylpiperidin-3-yl]methoxy]-2-fluorobenzoyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate
• PubChem CID: 141450974
• Molecular Formula: C29H32Cl2F4N2O6S
• Molecular Weight: 683.55 g/mol
• Exact Mass: 682.13
• IUPAC Name: [[5-cyclopropyl-4-[[(3R,6R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-6-methylpiperidin-3-yl]methoxy]-2-fluorobenzoyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate
• SMILES: CCS(=O)(=O)N(OC(=O)C(F)(F)F)C(=O)c1cc(C2CC2)c(OC[C@@H]2CC[C@@H](C)N([C@@H](C)c3cc(Cl)cc(Cl)c3)C2)cc1F
• InChI: InChI=1S/C29H32Cl2F4N2O6S/c1-4-44(40,41)37(43-28(39)29(33,34)35)27(38)24-12-23(19-7-8-19)26(13-25(24)32)42-15-18-6-5-16(2)36(14-18)17(3)20-9-21(30)11-22(31)10-20/h9-13,16-19H,4-8,14-15H2,1-3H3/t16-,17+,18-/m1/s1
• InChIKey: NUMHYEPOIKNCHE-FGTMMUONSA-N
• XLogP: 7.06
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.55
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-cyclopropyl-4-[[(3R,6R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-6-methylpiperidin-3-yl]methoxy]-2-fluorobenzoyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[5-cyclopropyl-4-[[(3R,6R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-6-methylpiperidin-3-yl]methoxy]-2-fluorobenzoyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate (CID 141450974) is [[5-cyclopropyl-4-[[(3R,6R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-6-methylpiperidin-3-yl]methoxy]-2-fluorobenzoyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[5-cyclopropyl-4-[[(3R,6R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-6-methylpiperidin-3-yl]methoxy]-2-fluorobenzoyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[5-cyclopropyl-4-[[(3R,6R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-6-methylpiperidin-3-yl]methoxy]-2-fluorobenzoyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate is CCS(=O)(=O)N(OC(=O)C(F)(F)F)C(=O)c1cc(C2CC2)c(OC[C@@H]2CC[C@@H](C)N([C@@H](C)c3cc(Cl)cc(Cl)c3)C2)cc1F.

What is the InChIKey of [[5-cyclopropyl-4-[[(3R,6R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-6-methylpiperidin-3-yl]methoxy]-2-fluorobenzoyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate?

The InChIKey is NUMHYEPOIKNCHE-FGTMMUONSA-N. The full InChI is InChI=1S/C29H32Cl2F4N2O6S/c1-4-44(40,41)37(43-28(39)29(33,34)35)27(38)24-12-23(19-7-8-19)26(13-25(24)32)42-15-18-6-5-16(2)36(14-18)17(3)20-9-21(30)11-22(31)10-20/h9-13,16-19H,4-8,14-15H2,1-3H3/t16-,17+,18-/m1/s1.

What are the key properties of [[5-cyclopropyl-4-[[(3R,6R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-6-methylpiperidin-3-yl]methoxy]-2-fluorobenzoyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate?

[[5-cyclopropyl-4-[[(3R,6R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-6-methylpiperidin-3-yl]methoxy]-2-fluorobenzoyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 683.55 g/mol, XLogP of 7.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-cyclopropyl-4-[[(3R,6R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-6-methylpiperidin-3-yl]methoxy]-2-fluorobenzoyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 141450974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).