(1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

C18H20F3N3O6S — CID 66918815

IUPAC(1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCOCc1cn(-c2ccc(S(=O)(=O)[C@@H]3C[C@H](OC)[C@@H](C(=O)O)C3)c(C(F)(F)F)c2)nn1
InChIInChI=1S/C18H20F3N3O6S/c1-29-9-10-8-24(23-22-10)11-3-4-16(14(5-11)18(19,20)21)31(27,28)12-6-13(17(25)26)15(7-12)30-2/h3-5,8,12-13,15H,6-7,9H2,1-2H3,(H,25,26)/t12-,13-,15-/m0/s1
InChIKeyBURZPPMIMMRHAN-YDHLFZDLSA-N
MW463.43 g/mol
LogP2.08
Rot. Bonds7

About (1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

(1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (PubChem CID 66918815) has the molecular formula C18H20F3N3O6S and a molecular weight of 463.43 g/mol. Its IUPAC name is (1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
PubChem CID66918815
Molecular FormulaC18H20F3N3O6S
Molecular Weight463.43 g/mol
Exact Mass463.10
IUPAC Name(1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCOCc1cn(-c2ccc(S(=O)(=O)[C@@H]3C[C@H](OC)[C@@H](C(=O)O)C3)c(C(F)(F)F)c2)nn1
InChIInChI=1S/C18H20F3N3O6S/c1-29-9-10-8-24(23-22-10)11-3-4-16(14(5-11)18(19,20)21)31(27,28)12-6-13(17(25)26)15(7-12)30-2/h3-5,8,12-13,15H,6-7,9H2,1-2H3,(H,25,26)/t12-,13-,15-/m0/s1
InChIKeyBURZPPMIMMRHAN-YDHLFZDLSA-N
XLogP2.08
TPSA120.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (CID 66918815) is (1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is COCc1cn(-c2ccc(S(=O)(=O)[C@@H]3C[C@H](OC)[C@@H](C(=O)O)C3)c(C(F)(F)F)c2)nn1.
What is the InChIKey of (1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is BURZPPMIMMRHAN-YDHLFZDLSA-N. The full InChI is InChI=1S/C18H20F3N3O6S/c1-29-9-10-8-24(23-22-10)11-3-4-16(14(5-11)18(19,20)21)31(27,28)12-6-13(17(25)26)15(7-12)30-2/h3-5,8,12-13,15H,6-7,9H2,1-2H3,(H,25,26)/t12-,13-,15-/m0/s1.
What are the key properties of (1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
(1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 463.43 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-methoxy-4-[4-[4-(methoxymethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).