(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone

C13H17F3N2OS — CID 72936860

IUPAC(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESCc1nc(C(C)C)sc1C(=O)N1CCCC1C(F)(F)F
InChIInChI=1S/C13H17F3N2OS/c1-7(2)11-17-8(3)10(20-11)12(19)18-6-4-5-9(18)13(14,15)16/h7,9H,4-6H2,1-3H3
InChIKeyNGFNMQMDSWZIHL-UHFFFAOYSA-N
MW306.35 g/mol
LogP3.74
Rot. Bonds2

About (4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone

(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 72936860) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is (4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID72936860
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC Name(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESCc1nc(C(C)C)sc1C(=O)N1CCCC1C(F)(F)F
InChIInChI=1S/C13H17F3N2OS/c1-7(2)11-17-8(3)10(20-11)12(19)18-6-4-5-9(18)13(14,15)16/h7,9H,4-6H2,1-3H3
InChIKeyNGFNMQMDSWZIHL-UHFFFAOYSA-N
XLogP3.74
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 72936860) is (4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone is Cc1nc(C(C)C)sc1C(=O)N1CCCC1C(F)(F)F.
What is the InChIKey of (4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is NGFNMQMDSWZIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS/c1-7(2)11-17-8(3)10(20-11)12(19)18-6-4-5-9(18)13(14,15)16/h7,9H,4-6H2,1-3H3.
What are the key properties of (4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 306.35 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 72936860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).