3-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-5-methylsulfonylpyridine

C19H20F3NO5S2 — CID 90106572

IUPAC3-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-5-methylsulfonylpyridine
SMILESCO[C@@H]1CC[C@@H](S(=O)(=O)c2ccc(-c3cncc(S(C)(=O)=O)c3)cc2C(F)(F)F)C1
InChIInChI=1S/C19H20F3NO5S2/c1-28-14-4-5-15(9-14)30(26,27)18-6-3-12(8-17(18)19(20,21)22)13-7-16(11-23-10-13)29(2,24)25/h3,6-8,10-11,14-15H,4-5,9H2,1-2H3/t14-,15-/m1/s1
InChIKeyCWLFDJPCBWFTEI-HUUCEWRRSA-N
MW463.50 g/mol
LogP3.51
Rot. Bonds5

About 3-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-5-methylsulfonylpyridine

3-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-5-methylsulfonylpyridine (PubChem CID 90106572) has the molecular formula C19H20F3NO5S2 and a molecular weight of 463.50 g/mol. Its IUPAC name is 3-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name3-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-5-methylsulfonylpyridine
PubChem CID90106572
Molecular FormulaC19H20F3NO5S2
Molecular Weight463.50 g/mol
Exact Mass463.07
IUPAC Name3-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-5-methylsulfonylpyridine
SMILESCO[C@@H]1CC[C@@H](S(=O)(=O)c2ccc(-c3cncc(S(C)(=O)=O)c3)cc2C(F)(F)F)C1
InChIInChI=1S/C19H20F3NO5S2/c1-28-14-4-5-15(9-14)30(26,27)18-6-3-12(8-17(18)19(20,21)22)13-7-16(11-23-10-13)29(2,24)25/h3,6-8,10-11,14-15H,4-5,9H2,1-2H3/t14-,15-/m1/s1
InChIKeyCWLFDJPCBWFTEI-HUUCEWRRSA-N
XLogP3.51
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-5-methylsulfonylpyridine?
The IUPAC name of 3-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-5-methylsulfonylpyridine (CID 90106572) is 3-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-5-methylsulfonylpyridine.
What is the SMILES notation for 3-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-5-methylsulfonylpyridine?
The canonical SMILES for 3-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-5-methylsulfonylpyridine is CO[C@@H]1CC[C@@H](S(=O)(=O)c2ccc(-c3cncc(S(C)(=O)=O)c3)cc2C(F)(F)F)C1.
What is the InChIKey of 3-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-5-methylsulfonylpyridine?
The InChIKey is CWLFDJPCBWFTEI-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H20F3NO5S2/c1-28-14-4-5-15(9-14)30(26,27)18-6-3-12(8-17(18)19(20,21)22)13-7-16(11-23-10-13)29(2,24)25/h3,6-8,10-11,14-15H,4-5,9H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of 3-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-5-methylsulfonylpyridine?
3-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-5-methylsulfonylpyridine has a molecular weight of 463.50 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-5-methylsulfonylpyridine is sourced from PubChem (CID 90106572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).