[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone

C37H32F9N3O4S — CID 118217653

About [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone

[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone (PubChem CID 118217653) has the molecular formula C37H32F9N3O4S and a molecular weight of 785.73 g/mol. Its IUPAC name is [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
• PubChem CID: 118217653
• Molecular Formula: C37H32F9N3O4S
• Molecular Weight: 785.73 g/mol
• Exact Mass: 785.20
• IUPAC Name: [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
• SMILES: O=C(C1CCN(c2ccncc2)CC1)N1CC[C@](c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
• InChI: InChI=1S/C37H32F9N3O4S/c38-27-8-10-29(11-9-27)54(51,52)34(16-21-49(23-34)33(50)24-14-19-48(20-15-24)28-12-17-47-18-13-28)25-4-6-26(7-5-25)35(36(41,42)43,37(44,45)46)53-22-30-31(39)2-1-3-32(30)40/h1-13,17-18,24H,14-16,19-23H2/t34-/m0/s1
• InChIKey: UJLDWECLNKBGTA-UMSFTDKQSA-N
• XLogP: 7.85
• TPSA: 79.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.73
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone?

The IUPAC name of [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone (CID 118217653) is [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone.

What is the SMILES notation for [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone?

The canonical SMILES for [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone is O=C(C1CCN(c2ccncc2)CC1)N1CC[C@](c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.

What is the InChIKey of [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone?

The InChIKey is UJLDWECLNKBGTA-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H32F9N3O4S/c38-27-8-10-29(11-9-27)54(51,52)34(16-21-49(23-34)33(50)24-14-19-48(20-15-24)28-12-17-47-18-13-28)25-4-6-26(7-5-25)35(36(41,42)43,37(44,45)46)53-22-30-31(39)2-1-3-32(30)40/h1-13,17-18,24H,14-16,19-23H2/t34-/m0/s1.

What are the key properties of [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone?

[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone has a molecular weight of 785.73 g/mol, XLogP of 7.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone is sourced from PubChem (CID 118217653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).