(2S)-4-[4-[(Z)-3-(3,4-dichloro-5-prop-1-ynylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

C27H19Cl2F10NO2 — CID 147119835

About (2S)-4-[4-[(Z)-3-(3,4-dichloro-5-prop-1-ynylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

(2S)-4-[4-[(Z)-3-(3,4-dichloro-5-prop-1-ynylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 147119835) has the molecular formula C27H19Cl2F10NO2 and a molecular weight of 650.34 g/mol. Its IUPAC name is (2S)-4-[4-[(Z)-3-(3,4-dichloro-5-prop-1-ynylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

• Compound Name: (2S)-4-[4-[(Z)-3-(3,4-dichloro-5-prop-1-ynylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
• PubChem CID: 147119835
• Molecular Formula: C27H19Cl2F10NO2
• Molecular Weight: 650.34 g/mol
• Exact Mass: 649.06
• IUPAC Name: (2S)-4-[4-[(Z)-3-(3,4-dichloro-5-prop-1-ynylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
• SMILES: CC#Cc1cc(C(/C=C(\F)c2ccc(C(=O)C[C@H](C)C(=O)NCC(F)(F)F)c(C(F)(F)F)c2)C(F)(F)F)cc(Cl)c1Cl
• InChI: InChI=1S/C27H19Cl2F10NO2/c1-3-4-15-8-16(10-20(28)23(15)29)18(26(34,35)36)11-21(30)14-5-6-17(19(9-14)27(37,38)39)22(41)7-13(2)24(42)40-12-25(31,32)33/h5-6,8-11,13,18H,7,12H2,1-2H3,(H,40,42)/b21-11-/t13-,18?/m0/s1
• InChIKey: BODHDFGEWZHQEU-YWKWISHISA-N
• XLogP: 8.93
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.34
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-[(Z)-3-(3,4-dichloro-5-prop-1-ynylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The IUPAC name of (2S)-4-[4-[(Z)-3-(3,4-dichloro-5-prop-1-ynylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (CID 147119835) is (2S)-4-[4-[(Z)-3-(3,4-dichloro-5-prop-1-ynylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.

What is the SMILES notation for (2S)-4-[4-[(Z)-3-(3,4-dichloro-5-prop-1-ynylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The canonical SMILES for (2S)-4-[4-[(Z)-3-(3,4-dichloro-5-prop-1-ynylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is CC#Cc1cc(C(/C=C(\F)c2ccc(C(=O)C[C@H](C)C(=O)NCC(F)(F)F)c(C(F)(F)F)c2)C(F)(F)F)cc(Cl)c1Cl.

What is the InChIKey of (2S)-4-[4-[(Z)-3-(3,4-dichloro-5-prop-1-ynylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The InChIKey is BODHDFGEWZHQEU-YWKWISHISA-N. The full InChI is InChI=1S/C27H19Cl2F10NO2/c1-3-4-15-8-16(10-20(28)23(15)29)18(26(34,35)36)11-21(30)14-5-6-17(19(9-14)27(37,38)39)22(41)7-13(2)24(42)40-12-25(31,32)33/h5-6,8-11,13,18H,7,12H2,1-2H3,(H,40,42)/b21-11-/t13-,18?/m0/s1.

What are the key properties of (2S)-4-[4-[(Z)-3-(3,4-dichloro-5-prop-1-ynylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

(2S)-4-[4-[(Z)-3-(3,4-dichloro-5-prop-1-ynylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 650.34 g/mol, XLogP of 8.93, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[4-[(Z)-3-(3,4-dichloro-5-prop-1-ynylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 147119835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).