N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enamide

C25H29F5N2O3S — CID 66855330

About N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enamide

N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 66855330) has the molecular formula C25H29F5N2O3S and a molecular weight of 532.58 g/mol. Its IUPAC name is N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 66855330
• Molecular Formula: C25H29F5N2O3S
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.18
• IUPAC Name: N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: CCCc1cc(C(F)(F)F)cc(CCC)c1C=CC(=O)N[C@H](C)c1cc(F)c(NS(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C25H29F5N2O3S/c1-5-7-16-11-19(25(28,29)30)12-17(8-6-2)20(16)9-10-23(33)31-15(3)18-13-21(26)24(22(27)14-18)32-36(4,34)35/h9-15,32H,5-8H2,1-4H3,(H,31,33)/t15-/m1/s1
• InChIKey: WCORCUAPPUGFPK-OAHLLOKOSA-N
• XLogP: 6.15
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enamide (CID 66855330) is N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enamide is CCCc1cc(C(F)(F)F)cc(CCC)c1C=CC(=O)N[C@H](C)c1cc(F)c(NS(C)(=O)=O)c(F)c1.

What is the InChIKey of N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is WCORCUAPPUGFPK-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H29F5N2O3S/c1-5-7-16-11-19(25(28,29)30)12-17(8-6-2)20(16)9-10-23(33)31-15(3)18-13-21(26)24(22(27)14-18)32-36(4,34)35/h9-15,32H,5-8H2,1-4H3,(H,31,33)/t15-/m1/s1.

What are the key properties of N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enamide?

N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 532.58 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 66855330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).