(1S,2R,4R)-2-ethoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

C19H21F3N2O5S — CID 142766534

IUPAC(1S,2R,4R)-2-ethoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3cnn(C)c3)cc2C(F)(F)F)C[C@@H]1C(=O)O
InChIInChI=1S/C19H21F3N2O5S/c1-3-29-16-8-13(7-14(16)18(25)26)30(27,28)17-5-4-11(6-15(17)19(20,21)22)12-9-23-24(2)10-12/h4-6,9-10,13-14,16H,3,7-8H2,1-2H3,(H,25,26)/t13-,14+,16-/m1/s1
InChIKeyLATJSKNCCIBAEK-IJEWVQPXSA-N
MW446.45 g/mol
LogP3.15
Rot. Bonds6

About (1S,2R,4R)-2-ethoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

(1S,2R,4R)-2-ethoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (PubChem CID 142766534) has the molecular formula C19H21F3N2O5S and a molecular weight of 446.45 g/mol. Its IUPAC name is (1S,2R,4R)-2-ethoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4R)-2-ethoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
PubChem CID142766534
Molecular FormulaC19H21F3N2O5S
Molecular Weight446.45 g/mol
Exact Mass446.11
IUPAC Name(1S,2R,4R)-2-ethoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3cnn(C)c3)cc2C(F)(F)F)C[C@@H]1C(=O)O
InChIInChI=1S/C19H21F3N2O5S/c1-3-29-16-8-13(7-14(16)18(25)26)30(27,28)17-5-4-11(6-15(17)19(20,21)22)12-9-23-24(2)10-12/h4-6,9-10,13-14,16H,3,7-8H2,1-2H3,(H,25,26)/t13-,14+,16-/m1/s1
InChIKeyLATJSKNCCIBAEK-IJEWVQPXSA-N
XLogP3.15
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-1-methylpyrazole
CID 90105854
(1S,2S,4S)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
CID 68791712
(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
(1-cyanocyclopropyl)carbamic acid;1-methyl-4-[4-[(1S,3S)-3-propan-2-yloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazole
CID 90107321
(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid
CID 66918924
2-[4-[4-(3-methoxycyclopentyl)sulfonyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-methylacetamide
CID 91418699
methyl 2-[4-[4-[(1R,3R,4R)-3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate
CID 59619500
(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 59543557
(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxylic acid
CID 66918847
(1R,2R,4R)-2-cyclobutyloxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
CID 68793906
trans-(1R,4R)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
CID 163834124
(1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine
CID 90107255

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-ethoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2R,4R)-2-ethoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (CID 142766534) is (1S,2R,4R)-2-ethoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,4R)-2-ethoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2R,4R)-2-ethoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is CCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3cnn(C)c3)cc2C(F)(F)F)C[C@@H]1C(=O)O.
What is the InChIKey of (1S,2R,4R)-2-ethoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is LATJSKNCCIBAEK-IJEWVQPXSA-N. The full InChI is InChI=1S/C19H21F3N2O5S/c1-3-29-16-8-13(7-14(16)18(25)26)30(27,28)17-5-4-11(6-15(17)19(20,21)22)12-9-23-24(2)10-12/h4-6,9-10,13-14,16H,3,7-8H2,1-2H3,(H,25,26)/t13-,14+,16-/m1/s1.
What are the key properties of (1S,2R,4R)-2-ethoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
(1S,2R,4R)-2-ethoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 446.45 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-ethoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 142766534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).