2,2-dimethyl-1-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]propan-1-one

C21H26F3N3OS — CID 56668899

IUPAC2,2-dimethyl-1-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCC(NC(c2ccc(C(F)(F)F)cc2)c2cncs2)CC1
InChIInChI=1S/C21H26F3N3OS/c1-20(2,3)19(28)27-10-8-16(9-11-27)26-18(17-12-25-13-29-17)14-4-6-15(7-5-14)21(22,23)24/h4-7,12-13,16,18,26H,8-11H2,1-3H3
InChIKeyVUIOIFSGKXBSHR-UHFFFAOYSA-N
MW425.52 g/mol
LogP4.88
Rot. Bonds4

About 2,2-dimethyl-1-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]propan-1-one

2,2-dimethyl-1-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]propan-1-one (PubChem CID 56668899) has the molecular formula C21H26F3N3OS and a molecular weight of 425.52 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]propan-1-one
PubChem CID56668899
Molecular FormulaC21H26F3N3OS
Molecular Weight425.52 g/mol
Exact Mass425.17
IUPAC Name2,2-dimethyl-1-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCC(NC(c2ccc(C(F)(F)F)cc2)c2cncs2)CC1
InChIInChI=1S/C21H26F3N3OS/c1-20(2,3)19(28)27-10-8-16(9-11-27)26-18(17-12-25-13-29-17)14-4-6-15(7-5-14)21(22,23)24/h4-7,12-13,16,18,26H,8-11H2,1-3H3
InChIKeyVUIOIFSGKXBSHR-UHFFFAOYSA-N
XLogP4.88
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]propan-1-one (CID 56668899) is 2,2-dimethyl-1-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CCC(NC(c2ccc(C(F)(F)F)cc2)c2cncs2)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]propan-1-one?
The InChIKey is VUIOIFSGKXBSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3OS/c1-20(2,3)19(28)27-10-8-16(9-11-27)26-18(17-12-25-13-29-17)14-4-6-15(7-5-14)21(22,23)24/h4-7,12-13,16,18,26H,8-11H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]propan-1-one has a molecular weight of 425.52 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 56668899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).