4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(3,3,3-trifluoropropylsulfanyl)benzamide

C30H30F4N2O2S — CID 144850807

About 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(3,3,3-trifluoropropylsulfanyl)benzamide

4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(3,3,3-trifluoropropylsulfanyl)benzamide (PubChem CID 144850807) has the molecular formula C30H30F4N2O2S and a molecular weight of 558.64 g/mol. Its IUPAC name is 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(3,3,3-trifluoropropylsulfanyl)benzamide.

Molecular Properties

• Compound Name: 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(3,3,3-trifluoropropylsulfanyl)benzamide
• PubChem CID: 144850807
• Molecular Formula: C30H30F4N2O2S
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.20
• IUPAC Name: 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(3,3,3-trifluoropropylsulfanyl)benzamide
• SMILES: O=C(NSCCC(F)(F)F)c1cc(C2CC2)c(OCC2CN(C(c3ccccc3)c3ccccc3)C2)cc1F
• InChI: InChI=1S/C30H30F4N2O2S/c31-26-16-27(24(21-11-12-21)15-25(26)29(37)35-39-14-13-30(32,33)34)38-19-20-17-36(18-20)28(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,15-16,20-21,28H,11-14,17-19H2,(H,35,37)
• InChIKey: AQHZRZKAGNYCIV-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(3,3,3-trifluoropropylsulfanyl)benzamide?

The IUPAC name of 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(3,3,3-trifluoropropylsulfanyl)benzamide (CID 144850807) is 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(3,3,3-trifluoropropylsulfanyl)benzamide.

What is the SMILES notation for 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(3,3,3-trifluoropropylsulfanyl)benzamide?

The canonical SMILES for 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(3,3,3-trifluoropropylsulfanyl)benzamide is O=C(NSCCC(F)(F)F)c1cc(C2CC2)c(OCC2CN(C(c3ccccc3)c3ccccc3)C2)cc1F.

What is the InChIKey of 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(3,3,3-trifluoropropylsulfanyl)benzamide?

The InChIKey is AQHZRZKAGNYCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N2O2S/c31-26-16-27(24(21-11-12-21)15-25(26)29(37)35-39-14-13-30(32,33)34)38-19-20-17-36(18-20)28(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,15-16,20-21,28H,11-14,17-19H2,(H,35,37).

What are the key properties of 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(3,3,3-trifluoropropylsulfanyl)benzamide?

4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(3,3,3-trifluoropropylsulfanyl)benzamide has a molecular weight of 558.64 g/mol, XLogP of 7.13, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(3,3,3-trifluoropropylsulfanyl)benzamide is sourced from PubChem (CID 144850807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).