(2S,3S,6R)-2,6-dimethyl-1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid

C14H19F3N2O2S — CID 136583652

IUPAC(2S,3S,6R)-2,6-dimethyl-1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid
SMILESCc1nc(C(F)(F)F)c(CN2[C@H](C)CC[C@H](C(=O)O)[C@@H]2C)s1
InChIInChI=1S/C14H19F3N2O2S/c1-7-4-5-10(13(20)21)8(2)19(7)6-11-12(14(15,16)17)18-9(3)22-11/h7-8,10H,4-6H2,1-3H3,(H,20,21)/t7-,8+,10+/m1/s1
InChIKeyRJIFIUHAKBIZNL-WEDXCCLWSA-N
MW336.38 g/mol
LogP3.54
Rot. Bonds3

About (2S,3S,6R)-2,6-dimethyl-1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid

(2S,3S,6R)-2,6-dimethyl-1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 136583652) has the molecular formula C14H19F3N2O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is (2S,3S,6R)-2,6-dimethyl-1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,6R)-2,6-dimethyl-1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid
PubChem CID136583652
Molecular FormulaC14H19F3N2O2S
Molecular Weight336.38 g/mol
Exact Mass336.11
IUPAC Name(2S,3S,6R)-2,6-dimethyl-1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid
SMILESCc1nc(C(F)(F)F)c(CN2[C@H](C)CC[C@H](C(=O)O)[C@@H]2C)s1
InChIInChI=1S/C14H19F3N2O2S/c1-7-4-5-10(13(20)21)8(2)19(7)6-11-12(14(15,16)17)18-9(3)22-11/h7-8,10H,4-6H2,1-3H3,(H,20,21)/t7-,8+,10+/m1/s1
InChIKeyRJIFIUHAKBIZNL-WEDXCCLWSA-N
XLogP3.54
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R)-2,6-dimethyl-1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (2S,3S,6R)-2,6-dimethyl-1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid (CID 136583652) is (2S,3S,6R)-2,6-dimethyl-1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,6R)-2,6-dimethyl-1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,6R)-2,6-dimethyl-1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid is Cc1nc(C(F)(F)F)c(CN2[C@H](C)CC[C@H](C(=O)O)[C@@H]2C)s1.
What is the InChIKey of (2S,3S,6R)-2,6-dimethyl-1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is RJIFIUHAKBIZNL-WEDXCCLWSA-N. The full InChI is InChI=1S/C14H19F3N2O2S/c1-7-4-5-10(13(20)21)8(2)19(7)6-11-12(14(15,16)17)18-9(3)22-11/h7-8,10H,4-6H2,1-3H3,(H,20,21)/t7-,8+,10+/m1/s1.
What are the key properties of (2S,3S,6R)-2,6-dimethyl-1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid?
(2S,3S,6R)-2,6-dimethyl-1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 336.38 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R)-2,6-dimethyl-1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 136583652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).