cis-(1R,3S)-1-[[2,4-difluoro-5-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboximidamide

C27H28F3N3O3S — CID 172613291

About cis-(1R,3S)-1-[[2,4-difluoro-5-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboximidamide

cis-(1R,3S)-1-[[2,4-difluoro-5-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboximidamide (PubChem CID 172613291) has the molecular formula C27H28F3N3O3S and a molecular weight of 531.60 g/mol. Its IUPAC name is cis-(1R,3S)-1-[[2,4-difluoro-5-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboximidamide.

Molecular Properties

• Compound Name: cis-(1R,3S)-1-[[2,4-difluoro-5-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboximidamide
• PubChem CID: 172613291
• Molecular Formula: C27H28F3N3O3S
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.18
• IUPAC Name: cis-(1R,3S)-1-[[2,4-difluoro-5-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboximidamide
• SMILES: [H]/N=C(\N)[C@@]1(Cc2cc(-c3cccc(F)c3OCc3ccccc3)c(F)cc2F)CC[C@H](NS(C)(=O)=O)C1
• InChI: InChI=1S/C27H28F3N3O3S/c1-37(34,35)33-19-10-11-27(15-19,26(31)32)14-18-12-21(24(30)13-23(18)29)20-8-5-9-22(28)25(20)36-16-17-6-3-2-4-7-17/h2-9,12-13,19,33H,10-11,14-16H2,1H3,(H3,31,32)/t19-,27+/m0/s1
• InChIKey: FOUGQAGHAFBYGH-UZTOHYMASA-N
• XLogP: 4.92
• TPSA: 105.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-[[2,4-difluoro-5-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboximidamide?

The IUPAC name of cis-(1R,3S)-1-[[2,4-difluoro-5-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboximidamide (CID 172613291) is cis-(1R,3S)-1-[[2,4-difluoro-5-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboximidamide.

What is the SMILES notation for cis-(1R,3S)-1-[[2,4-difluoro-5-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboximidamide?

The canonical SMILES for cis-(1R,3S)-1-[[2,4-difluoro-5-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboximidamide is [H]/N=C(\N)[C@@]1(Cc2cc(-c3cccc(F)c3OCc3ccccc3)c(F)cc2F)CC[C@H](NS(C)(=O)=O)C1.

What is the InChIKey of cis-(1R,3S)-1-[[2,4-difluoro-5-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboximidamide?

The InChIKey is FOUGQAGHAFBYGH-UZTOHYMASA-N. The full InChI is InChI=1S/C27H28F3N3O3S/c1-37(34,35)33-19-10-11-27(15-19,26(31)32)14-18-12-21(24(30)13-23(18)29)20-8-5-9-22(28)25(20)36-16-17-6-3-2-4-7-17/h2-9,12-13,19,33H,10-11,14-16H2,1H3,(H3,31,32)/t19-,27+/m0/s1.

What are the key properties of cis-(1R,3S)-1-[[2,4-difluoro-5-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboximidamide?

cis-(1R,3S)-1-[[2,4-difluoro-5-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboximidamide has a molecular weight of 531.60 g/mol, XLogP of 4.92, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-1-[[2,4-difluoro-5-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboximidamide is sourced from PubChem (CID 172613291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).