5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide

C25H27Cl2FN2O2S — CID 144849875

About 5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide

5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide (PubChem CID 144849875) has the molecular formula C25H27Cl2FN2O2S and a molecular weight of 509.47 g/mol. Its IUPAC name is 5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide
• PubChem CID: 144849875
• Molecular Formula: C25H27Cl2FN2O2S
• Molecular Weight: 509.47 g/mol
• Exact Mass: 508.12
• IUPAC Name: 5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide
• SMILES: O=C(NSC1CC1)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)cc1F
• InChI: InChI=1S/C25H27Cl2FN2O2S/c26-17-6-5-16(22(27)10-17)13-30-9-1-2-18(14-30)32-24-12-23(28)21(11-20(24)15-3-4-15)25(31)29-33-19-7-8-19/h5-6,10-12,15,18-19H,1-4,7-9,13-14H2,(H,29,31)/t18-/m1/s1
• InChIKey: GUHBXITZVUXVEA-GOSISDBHSA-N
• XLogP: 6.59
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.47
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide?

The IUPAC name of 5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide (CID 144849875) is 5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide.

What is the SMILES notation for 5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide?

The canonical SMILES for 5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide is O=C(NSC1CC1)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)cc1F.

What is the InChIKey of 5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide?

The InChIKey is GUHBXITZVUXVEA-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27Cl2FN2O2S/c26-17-6-5-16(22(27)10-17)13-30-9-1-2-18(14-30)32-24-12-23(28)21(11-20(24)15-3-4-15)25(31)29-33-19-7-8-19/h5-6,10-12,15,18-19H,1-4,7-9,13-14H2,(H,29,31)/t18-/m1/s1.

What are the key properties of 5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide?

5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide has a molecular weight of 509.47 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide is sourced from PubChem (CID 144849875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).