cis-(1R,3S)-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclopentane-1-carboxylic acid

C9H10F3N3O2S — CID 106322077

IUPACcis-(1R,3S)-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](Nc2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C9H10F3N3O2S/c10-9(11,12)7-14-8(18-15-7)13-5-2-1-4(3-5)6(16)17/h4-5H,1-3H2,(H,16,17)(H,13,14,15)/t4-,5+/m1/s1
InChIKeyCLDKGRFNNQTNQE-UHNVWZDZSA-N
MW281.26 g/mol
LogP2.22
Rot. Bonds3

About cis-(1R,3S)-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclopentane-1-carboxylic acid (PubChem CID 106322077) has the molecular formula C9H10F3N3O2S and a molecular weight of 281.26 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclopentane-1-carboxylic acid
PubChem CID106322077
Molecular FormulaC9H10F3N3O2S
Molecular Weight281.26 g/mol
Exact Mass281.04
IUPAC Namecis-(1R,3S)-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](Nc2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C9H10F3N3O2S/c10-9(11,12)7-14-8(18-15-7)13-5-2-1-4(3-5)6(16)17/h4-5H,1-3H2,(H,16,17)(H,13,14,15)/t4-,5+/m1/s1
InChIKeyCLDKGRFNNQTNQE-UHNVWZDZSA-N
XLogP2.22
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclopentane-1-carboxylic acid (CID 106322077) is cis-(1R,3S)-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@H](Nc2nc(C(F)(F)F)ns2)C1.
What is the InChIKey of cis-(1R,3S)-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is CLDKGRFNNQTNQE-UHNVWZDZSA-N. The full InChI is InChI=1S/C9H10F3N3O2S/c10-9(11,12)7-14-8(18-15-7)13-5-2-1-4(3-5)6(16)17/h4-5H,1-3H2,(H,16,17)(H,13,14,15)/t4-,5+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 281.26 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106322077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).