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

C12H13F3N2O3S — CID 122065647

IUPACcis-(1R,3S)-2,2-dimethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H13F3N2O3S/c1-11(2)7(8(11)10(19)20)9(18)16-3-6-17-5(4-21-6)12(13,14)15/h4,7-8H,3H2,1-2H3,(H,16,18)(H,19,20)/t7-,8+/m1/s1
InChIKeyPNOJQDHIWKBJCL-SFYZADRCSA-N
MW322.31 g/mol
LogP2.13
Rot. Bonds4

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

cis-(1R,3S)-2,2-dimethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 122065647) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID122065647
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H13F3N2O3S/c1-11(2)7(8(11)10(19)20)9(18)16-3-6-17-5(4-21-6)12(13,14)15/h4,7-8H,3H2,1-2H3,(H,16,18)(H,19,20)/t7-,8+/m1/s1
InChIKeyPNOJQDHIWKBJCL-SFYZADRCSA-N
XLogP2.13
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 122065647) is cis-(1R,3S)-2,2-dimethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is PNOJQDHIWKBJCL-SFYZADRCSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c1-11(2)7(8(11)10(19)20)9(18)16-3-6-17-5(4-21-6)12(13,14)15/h4,7-8H,3H2,1-2H3,(H,16,18)(H,19,20)/t7-,8+/m1/s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1R,3S)-2,2-dimethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 322.31 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dimethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122065647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).