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

C11H11F3N2O3S — CID 125132927

IUPACcis-(1S,2R)-2-[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]1C[C@@H]1C(=O)O
InChIInChI=1S/C11H11F3N2O3S/c1-16(9(17)5-2-6(5)10(18)19)3-8-15-7(4-20-8)11(12,13)14/h4-6H,2-3H2,1H3,(H,18,19)/t5-,6+/m1/s1
InChIKeyVEVXIZZQUXWMLH-RITPCOANSA-N
MW308.28 g/mol
LogP1.84
Rot. Bonds4

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

cis-(1S,2R)-2-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125132927) has the molecular formula C11H11F3N2O3S and a molecular weight of 308.28 g/mol. Its IUPAC name is cis-(1S,2R)-2-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125132927
Molecular FormulaC11H11F3N2O3S
Molecular Weight308.28 g/mol
Exact Mass308.04
IUPAC Namecis-(1S,2R)-2-[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]1C[C@@H]1C(=O)O
InChIInChI=1S/C11H11F3N2O3S/c1-16(9(17)5-2-6(5)10(18)19)3-8-15-7(4-20-8)11(12,13)14/h4-6H,2-3H2,1H3,(H,18,19)/t5-,6+/m1/s1
InChIKeyVEVXIZZQUXWMLH-RITPCOANSA-N
XLogP1.84
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 125132927) is cis-(1S,2R)-2-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[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]1C[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is VEVXIZZQUXWMLH-RITPCOANSA-N. The full InChI is InChI=1S/C11H11F3N2O3S/c1-16(9(17)5-2-6(5)10(18)19)3-8-15-7(4-20-8)11(12,13)14/h4-6H,2-3H2,1H3,(H,18,19)/t5-,6+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 308.28 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125132927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).