(1R,2R,4R)-4-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid

C19H17F4NO5S — CID 68790850

IUPAC(1R,2R,4R)-4-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3cncc(F)c3)cc2C(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C19H17F4NO5S/c1-29-16-7-13(6-14(16)18(25)26)30(27,28)17-3-2-10(5-15(17)19(21,22)23)11-4-12(20)9-24-8-11/h2-5,8-9,13-14,16H,6-7H2,1H3,(H,25,26)/t13-,14-,16-/m1/s1
InChIKeyCQGSPLZHBNZWOO-IIAWOOMASA-N
MW447.41 g/mol
LogP3.56
Rot. Bonds5

About (1R,2R,4R)-4-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid

(1R,2R,4R)-4-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid (PubChem CID 68790850) has the molecular formula C19H17F4NO5S and a molecular weight of 447.41 g/mol. Its IUPAC name is (1R,2R,4R)-4-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-4-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
PubChem CID68790850
Molecular FormulaC19H17F4NO5S
Molecular Weight447.41 g/mol
Exact Mass447.08
IUPAC Name(1R,2R,4R)-4-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3cncc(F)c3)cc2C(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C19H17F4NO5S/c1-29-16-7-13(6-14(16)18(25)26)30(27,28)17-3-2-10(5-15(17)19(21,22)23)11-4-12(20)9-24-8-11/h2-5,8-9,13-14,16H,6-7H2,1H3,(H,25,26)/t13-,14-,16-/m1/s1
InChIKeyCQGSPLZHBNZWOO-IIAWOOMASA-N
XLogP3.56
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-4-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-4-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid (CID 68790850) is (1R,2R,4R)-4-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-4-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-4-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid is CO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3cncc(F)c3)cc2C(F)(F)F)C[C@H]1C(=O)O.
What is the InChIKey of (1R,2R,4R)-4-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?
The InChIKey is CQGSPLZHBNZWOO-IIAWOOMASA-N. The full InChI is InChI=1S/C19H17F4NO5S/c1-29-16-7-13(6-14(16)18(25)26)30(27,28)17-3-2-10(5-15(17)19(21,22)23)11-4-12(20)9-24-8-11/h2-5,8-9,13-14,16H,6-7H2,1H3,(H,25,26)/t13-,14-,16-/m1/s1.
What are the key properties of (1R,2R,4R)-4-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?
(1R,2R,4R)-4-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid has a molecular weight of 447.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-4-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 68790850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).