[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone

C22H19F6N5O — CID 153200448

About [(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone

[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 153200448) has the molecular formula C22H19F6N5O and a molecular weight of 483.42 g/mol. Its IUPAC name is [(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 153200448
• Molecular Formula: C22H19F6N5O
• Molecular Weight: 483.42 g/mol
• Exact Mass: 483.15
• IUPAC Name: [(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone
• SMILES: Cc1c(F)ccc(C(=O)N2CCC(F)(F)[C@H]2CCc2ccc(C(F)(F)F)cn2)c1-n1nccn1
• InChI: InChI=1S/C22H19F6N5O/c1-13-17(23)6-5-16(19(13)33-30-9-10-31-33)20(34)32-11-8-21(24,25)18(32)7-4-15-3-2-14(12-29-15)22(26,27)28/h2-3,5-6,9-10,12,18H,4,7-8,11H2,1H3/t18-/m1/s1
• InChIKey: WJUPMCSAOXHMJI-GOSISDBHSA-N
• XLogP: 4.61
• TPSA: 63.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.42
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone (CID 153200448) is [(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1c(F)ccc(C(=O)N2CCC(F)(F)[C@H]2CCc2ccc(C(F)(F)F)cn2)c1-n1nccn1.

What is the InChIKey of [(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone?

The InChIKey is WJUPMCSAOXHMJI-GOSISDBHSA-N. The full InChI is InChI=1S/C22H19F6N5O/c1-13-17(23)6-5-16(19(13)33-30-9-10-31-33)20(34)32-11-8-21(24,25)18(32)7-4-15-3-2-14(12-29-15)22(26,27)28/h2-3,5-6,9-10,12,18H,4,7-8,11H2,1H3/t18-/m1/s1.

What are the key properties of [(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone?

[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 483.42 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 153200448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).