(1S,2S,4S)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid

C18H20F3N3O6S — CID 68793909

IUPAC(1S,2S,4S)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
SMILESCO[C@H]1C[C@@H](S(=O)(=O)c2ccc(-n3cc(CCO)nn3)cc2C(F)(F)F)C[C@@H]1C(=O)O
InChIInChI=1S/C18H20F3N3O6S/c1-30-15-8-12(7-13(15)17(26)27)31(28,29)16-3-2-11(6-14(16)18(19,20)21)24-9-10(4-5-25)22-23-24/h2-3,6,9,12-13,15,25H,4-5,7-8H2,1H3,(H,26,27)/t12-,13-,15-/m0/s1
InChIKeyIHUYWQXMDSTGBC-YDHLFZDLSA-N
MW463.43 g/mol
LogP1.47
Rot. Bonds7

About (1S,2S,4S)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid

(1S,2S,4S)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid (PubChem CID 68793909) has the molecular formula C18H20F3N3O6S and a molecular weight of 463.43 g/mol. Its IUPAC name is (1S,2S,4S)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
PubChem CID68793909
Molecular FormulaC18H20F3N3O6S
Molecular Weight463.43 g/mol
Exact Mass463.10
IUPAC Name(1S,2S,4S)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
SMILESCO[C@H]1C[C@@H](S(=O)(=O)c2ccc(-n3cc(CCO)nn3)cc2C(F)(F)F)C[C@@H]1C(=O)O
InChIInChI=1S/C18H20F3N3O6S/c1-30-15-8-12(7-13(15)17(26)27)31(28,29)16-3-2-11(6-14(16)18(19,20)21)24-9-10(4-5-25)22-23-24/h2-3,6,9,12-13,15,25H,4-5,7-8H2,1H3,(H,26,27)/t12-,13-,15-/m0/s1
InChIKeyIHUYWQXMDSTGBC-YDHLFZDLSA-N
XLogP1.47
TPSA131.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,2S,4S)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-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 (1S,2S,4S)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,4S)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid (CID 68793909) is (1S,2S,4S)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,4S)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,4S)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid is CO[C@H]1C[C@@H](S(=O)(=O)c2ccc(-n3cc(CCO)nn3)cc2C(F)(F)F)C[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,4S)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?
The InChIKey is IHUYWQXMDSTGBC-YDHLFZDLSA-N. The full InChI is InChI=1S/C18H20F3N3O6S/c1-30-15-8-12(7-13(15)17(26)27)31(28,29)16-3-2-11(6-14(16)18(19,20)21)24-9-10(4-5-25)22-23-24/h2-3,6,9,12-13,15,25H,4-5,7-8H2,1H3,(H,26,27)/t12-,13-,15-/m0/s1.
What are the key properties of (1S,2S,4S)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?
(1S,2S,4S)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid has a molecular weight of 463.43 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 68793909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).