[(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C22H17F6N3O2S — CID 118891980

About [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 118891980) has the molecular formula C22H17F6N3O2S and a molecular weight of 501.45 g/mol. Its IUPAC name is [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
• PubChem CID: 118891980
• Molecular Formula: C22H17F6N3O2S
• Molecular Weight: 501.45 g/mol
• Exact Mass: 501.09
• IUPAC Name: [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
• SMILES: Cc1nc(C(=O)N2CCC(F)(F)[C@H]2COc2ccc(C(F)(F)F)cn2)c(-c2ccc(F)cc2)s1
• InChI: InChI=1S/C22H17F6N3O2S/c1-12-30-18(19(34-12)13-2-5-15(23)6-3-13)20(32)31-9-8-21(24,25)16(31)11-33-17-7-4-14(10-29-17)22(26,27)28/h2-7,10,16H,8-9,11H2,1H3/t16-/m1/s1
• InChIKey: IJHQENVWGWCJRW-MRXNPFEDSA-N
• XLogP: 5.60
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.45
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The IUPAC name of [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 118891980) is [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The canonical SMILES for [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CCC(F)(F)[C@H]2COc2ccc(C(F)(F)F)cn2)c(-c2ccc(F)cc2)s1.

What is the InChIKey of [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The InChIKey is IJHQENVWGWCJRW-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H17F6N3O2S/c1-12-30-18(19(34-12)13-2-5-15(23)6-3-13)20(32)31-9-8-21(24,25)16(31)11-33-17-7-4-14(10-29-17)22(26,27)28/h2-7,10,16H,8-9,11H2,1H3/t16-/m1/s1.

What are the key properties of [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

[(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 501.45 g/mol, XLogP of 5.60, 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-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 118891980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).