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

C18H22F3NO6S — CID 68793905

IUPAC(1S,2S,4S)-2-methoxy-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCO[C@H]1C[C@@H](S(=O)(=O)c2ccc(N3CCOCC3)cc2C(F)(F)F)C[C@@H]1C(=O)O
InChIInChI=1S/C18H22F3NO6S/c1-27-15-10-12(9-13(15)17(23)24)29(25,26)16-3-2-11(8-14(16)18(19,20)21)22-4-6-28-7-5-22/h2-3,8,12-13,15H,4-7,9-10H2,1H3,(H,23,24)/t12-,13-,15-/m0/s1
InChIKeyKIFHORGRNPHCIE-YDHLFZDLSA-N
MW437.44 g/mol
LogP2.19
Rot. Bonds5

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

(1S,2S,4S)-2-methoxy-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (PubChem CID 68793905) has the molecular formula C18H22F3NO6S and a molecular weight of 437.44 g/mol. Its IUPAC name is (1S,2S,4S)-2-methoxy-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S)-2-methoxy-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
PubChem CID68793905
Molecular FormulaC18H22F3NO6S
Molecular Weight437.44 g/mol
Exact Mass437.11
IUPAC Name(1S,2S,4S)-2-methoxy-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCO[C@H]1C[C@@H](S(=O)(=O)c2ccc(N3CCOCC3)cc2C(F)(F)F)C[C@@H]1C(=O)O
InChIInChI=1S/C18H22F3NO6S/c1-27-15-10-12(9-13(15)17(23)24)29(25,26)16-3-2-11(8-14(16)18(19,20)21)22-4-6-28-7-5-22/h2-3,8,12-13,15H,4-7,9-10H2,1H3,(H,23,24)/t12-,13-,15-/m0/s1
InChIKeyKIFHORGRNPHCIE-YDHLFZDLSA-N
XLogP2.19
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-methoxy-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,4S)-2-methoxy-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (CID 68793905) is (1S,2S,4S)-2-methoxy-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,4S)-2-methoxy-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,4S)-2-methoxy-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is CO[C@H]1C[C@@H](S(=O)(=O)c2ccc(N3CCOCC3)cc2C(F)(F)F)C[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,4S)-2-methoxy-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is KIFHORGRNPHCIE-YDHLFZDLSA-N. The full InChI is InChI=1S/C18H22F3NO6S/c1-27-15-10-12(9-13(15)17(23)24)29(25,26)16-3-2-11(8-14(16)18(19,20)21)22-4-6-28-7-5-22/h2-3,8,12-13,15H,4-7,9-10H2,1H3,(H,23,24)/t12-,13-,15-/m0/s1.
What are the key properties of (1S,2S,4S)-2-methoxy-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
(1S,2S,4S)-2-methoxy-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 437.44 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-methoxy-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 68793905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).