1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one

C27H22F5NO3S — CID 147270917

About 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one

1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one (PubChem CID 147270917) has the molecular formula C27H22F5NO3S and a molecular weight of 535.53 g/mol. Its IUPAC name is 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one
• PubChem CID: 147270917
• Molecular Formula: C27H22F5NO3S
• Molecular Weight: 535.53 g/mol
• Exact Mass: 535.12
• IUPAC Name: 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one
• SMILES: O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ccc1F)[C@@H]1C2CC(C2)C1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C27H22F5NO3S/c28-20-4-6-21(7-5-20)37(35,36)26-19-12-18(13-19)25(26)23(34)9-2-16-11-15(1-8-22(16)29)17-3-10-24(33-14-17)27(30,31)32/h1,3-8,10-11,14,18-19,25-26H,2,9,12-13H2/t18?,19?,25-,26?/m0/s1
• InChIKey: CQJYWXGJVHGZPU-RKPMLVRJSA-N
• XLogP: 6.05
• TPSA: 64.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.53
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one?

The IUPAC name of 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one (CID 147270917) is 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one.

What is the SMILES notation for 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one?

The canonical SMILES for 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one is O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ccc1F)[C@@H]1C2CC(C2)C1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one?

The InChIKey is CQJYWXGJVHGZPU-RKPMLVRJSA-N. The full InChI is InChI=1S/C27H22F5NO3S/c28-20-4-6-21(7-5-20)37(35,36)26-19-12-18(13-19)25(26)23(34)9-2-16-11-15(1-8-22(16)29)17-3-10-24(33-14-17)27(30,31)32/h1,3-8,10-11,14,18-19,25-26H,2,9,12-13H2/t18?,19?,25-,26?/m0/s1.

What are the key properties of 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one?

1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one has a molecular weight of 535.53 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one is sourced from PubChem (CID 147270917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).