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

C14H17F3N2O3S — CID 122065710

IUPACcis-(1S,3R)-2,2-dimethyl-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCCC(NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C14H17F3N2O3S/c1-4-6(11-19-7(5-23-11)14(15,16)17)18-10(20)8-9(12(21)22)13(8,2)3/h5-6,8-9H,4H2,1-3H3,(H,18,20)(H,21,22)/t6?,8-,9+/m0/s1
InChIKeyRHQSIESJJBTZAR-TWSLBNPLSA-N
MW350.36 g/mol
LogP3.09
Rot. Bonds5

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

cis-(1S,3R)-2,2-dimethyl-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 122065710) has the molecular formula C14H17F3N2O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dimethyl-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dimethyl-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID122065710
Molecular FormulaC14H17F3N2O3S
Molecular Weight350.36 g/mol
Exact Mass350.09
IUPAC Namecis-(1S,3R)-2,2-dimethyl-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCCC(NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C14H17F3N2O3S/c1-4-6(11-19-7(5-23-11)14(15,16)17)18-10(20)8-9(12(21)22)13(8,2)3/h5-6,8-9H,4H2,1-3H3,(H,18,20)(H,21,22)/t6?,8-,9+/m0/s1
InChIKeyRHQSIESJJBTZAR-TWSLBNPLSA-N
XLogP3.09
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid (CID 122065710) is cis-(1S,3R)-2,2-dimethyl-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid is CCC(NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C)c1nc(C(F)(F)F)cs1.
What is the InChIKey of cis-(1S,3R)-2,2-dimethyl-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is RHQSIESJJBTZAR-TWSLBNPLSA-N. The full InChI is InChI=1S/C14H17F3N2O3S/c1-4-6(11-19-7(5-23-11)14(15,16)17)18-10(20)8-9(12(21)22)13(8,2)3/h5-6,8-9H,4H2,1-3H3,(H,18,20)(H,21,22)/t6?,8-,9+/m0/s1.
What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,3R)-2,2-dimethyl-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 350.36 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-dimethyl-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122065710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).