(1R,2R,4R)-2-methoxy-4-[4-(5-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

C20H20F3NO7S2 — CID 68792097

IUPAC(1R,2R,4R)-2-methoxy-4-[4-(5-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3cncc(S(C)(=O)=O)c3)cc2C(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C20H20F3NO7S2/c1-31-17-8-13(7-15(17)19(25)26)33(29,30)18-4-3-11(6-16(18)20(21,22)23)12-5-14(10-24-9-12)32(2,27)28/h3-6,9-10,13,15,17H,7-8H2,1-2H3,(H,25,26)/t13-,15-,17-/m1/s1
InChIKeyXTDHAHDGHOPVIO-FRFSOERESA-N
MW507.51 g/mol
LogP2.82
Rot. Bonds6

About (1R,2R,4R)-2-methoxy-4-[4-(5-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

(1R,2R,4R)-2-methoxy-4-[4-(5-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (PubChem CID 68792097) has the molecular formula C20H20F3NO7S2 and a molecular weight of 507.51 g/mol. Its IUPAC name is (1R,2R,4R)-2-methoxy-4-[4-(5-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-2-methoxy-4-[4-(5-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
PubChem CID68792097
Molecular FormulaC20H20F3NO7S2
Molecular Weight507.51 g/mol
Exact Mass507.06
IUPAC Name(1R,2R,4R)-2-methoxy-4-[4-(5-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3cncc(S(C)(=O)=O)c3)cc2C(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C20H20F3NO7S2/c1-31-17-8-13(7-15(17)19(25)26)33(29,30)18-4-3-11(6-16(18)20(21,22)23)12-5-14(10-24-9-12)32(2,27)28/h3-6,9-10,13,15,17H,7-8H2,1-2H3,(H,25,26)/t13-,15-,17-/m1/s1
InChIKeyXTDHAHDGHOPVIO-FRFSOERESA-N
XLogP2.82
TPSA127.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-5-methylsulfonylpyridine
CID 90106572
trans-(1R,4R)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
CID 163834124
(1S,2S,4S)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
CID 68791712
trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 70195216
(1S,2R,4R)-2-ethoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
CID 142766534
(1S,2S,4S)-2-methoxy-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
CID 68793905
(1S,2S,4S)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
CID 68793909
(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid
CID 66918924
methyl (1S,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate
CID 66918696
(1R,2R,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
CID 68790791
(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 158618493
methyl 2-[4-[4-[(1R,3R,4R)-3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate
CID 59619500

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-2-methoxy-4-[4-(5-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-2-methoxy-4-[4-(5-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (CID 68792097) is (1R,2R,4R)-2-methoxy-4-[4-(5-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-2-methoxy-4-[4-(5-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-2-methoxy-4-[4-(5-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is CO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3cncc(S(C)(=O)=O)c3)cc2C(F)(F)F)C[C@H]1C(=O)O.
What is the InChIKey of (1R,2R,4R)-2-methoxy-4-[4-(5-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is XTDHAHDGHOPVIO-FRFSOERESA-N. The full InChI is InChI=1S/C20H20F3NO7S2/c1-31-17-8-13(7-15(17)19(25)26)33(29,30)18-4-3-11(6-16(18)20(21,22)23)12-5-14(10-24-9-12)32(2,27)28/h3-6,9-10,13,15,17H,7-8H2,1-2H3,(H,25,26)/t13-,15-,17-/m1/s1.
What are the key properties of (1R,2R,4R)-2-methoxy-4-[4-(5-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
(1R,2R,4R)-2-methoxy-4-[4-(5-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 507.51 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-2-methoxy-4-[4-(5-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 68792097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).