[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methanone

C17H17F6N3O2 — CID 99808864

IUPAC[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methanone
SMILESCc1cc(-n2c(C)cc(C(=O)N3CCC(C(F)(F)F)(C(F)(F)F)C3)c2C)no1
InChIInChI=1S/C17H17F6N3O2/c1-9-6-12(11(3)26(9)13-7-10(2)28-24-13)14(27)25-5-4-15(8-25,16(18,19)20)17(21,22)23/h6-7H,4-5,8H2,1-3H3
InChIKeyCRNLZZXYDLESKN-UHFFFAOYSA-N
MW409.33 g/mol
LogP4.35
Rot. Bonds2

About [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methanone

[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methanone (PubChem CID 99808864) has the molecular formula C17H17F6N3O2 and a molecular weight of 409.33 g/mol. Its IUPAC name is [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methanone.

Molecular Properties

Compound Name[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methanone
PubChem CID99808864
Molecular FormulaC17H17F6N3O2
Molecular Weight409.33 g/mol
Exact Mass409.12
IUPAC Name[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methanone
SMILESCc1cc(-n2c(C)cc(C(=O)N3CCC(C(F)(F)F)(C(F)(F)F)C3)c2C)no1
InChIInChI=1S/C17H17F6N3O2/c1-9-6-12(11(3)26(9)13-7-10(2)28-24-13)14(27)25-5-4-15(8-25,16(18,19)20)17(21,22)23/h6-7H,4-5,8H2,1-3H3
InChIKeyCRNLZZXYDLESKN-UHFFFAOYSA-N
XLogP4.35
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methanone?
The IUPAC name of [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methanone (CID 99808864) is [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methanone.
What is the SMILES notation for [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methanone?
The canonical SMILES for [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methanone is Cc1cc(-n2c(C)cc(C(=O)N3CCC(C(F)(F)F)(C(F)(F)F)C3)c2C)no1.
What is the InChIKey of [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methanone?
The InChIKey is CRNLZZXYDLESKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F6N3O2/c1-9-6-12(11(3)26(9)13-7-10(2)28-24-13)14(27)25-5-4-15(8-25,16(18,19)20)17(21,22)23/h6-7H,4-5,8H2,1-3H3.
What are the key properties of [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methanone?
[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methanone has a molecular weight of 409.33 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methanone is sourced from PubChem (CID 99808864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).