cis-(1S,3R)-2,2-dimethyl-3-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid

C13H15F3N2O3S — CID 122065715

IUPACcis-(1S,3R)-2,2-dimethyl-3-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(Cc1nc(C(F)(F)F)cs1)C(=O)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H15F3N2O3S/c1-12(2)8(9(12)11(20)21)10(19)18(3)4-7-17-6(5-22-7)13(14,15)16/h5,8-9H,4H2,1-3H3,(H,20,21)/t8-,9+/m0/s1
InChIKeyMNEBVAKVLNNAPD-DTWKUNHWSA-N
MW336.34 g/mol
LogP2.48
Rot. Bonds4

About cis-(1S,3R)-2,2-dimethyl-3-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,3R)-2,2-dimethyl-3-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 122065715) has the molecular formula C13H15F3N2O3S and a molecular weight of 336.34 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dimethyl-3-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dimethyl-3-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID122065715
Molecular FormulaC13H15F3N2O3S
Molecular Weight336.34 g/mol
Exact Mass336.08
IUPAC Namecis-(1S,3R)-2,2-dimethyl-3-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(Cc1nc(C(F)(F)F)cs1)C(=O)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H15F3N2O3S/c1-12(2)8(9(12)11(20)21)10(19)18(3)4-7-17-6(5-22-7)13(14,15)16/h5,8-9H,4H2,1-3H3,(H,20,21)/t8-,9+/m0/s1
InChIKeyMNEBVAKVLNNAPD-DTWKUNHWSA-N
XLogP2.48
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cis-(1S,3R)-2,2-dimethyl-3-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 122065715) is cis-(1S,3R)-2,2-dimethyl-3-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid is CN(Cc1nc(C(F)(F)F)cs1)C(=O)[C@@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1S,3R)-2,2-dimethyl-3-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is MNEBVAKVLNNAPD-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H15F3N2O3S/c1-12(2)8(9(12)11(20)21)10(19)18(3)4-7-17-6(5-22-7)13(14,15)16/h5,8-9H,4H2,1-3H3,(H,20,21)/t8-,9+/m0/s1.
What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,3R)-2,2-dimethyl-3-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 336.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-dimethyl-3-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122065715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).