4-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine

C19H20F3NO3S — CID 70791088

IUPAC4-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine
SMILESCO[C@H]1CC[C@@H](S(=O)(=O)c2ccc(-c3ccnc(C)c3)cc2C(F)(F)F)C1
InChIInChI=1S/C19H20F3NO3S/c1-12-9-14(7-8-23-12)13-3-6-18(17(10-13)19(20,21)22)27(24,25)16-5-4-15(11-16)26-2/h3,6-10,15-16H,4-5,11H2,1-2H3/t15-,16+/m0/s1
InChIKeyAUYIMFCUPXXQQY-JKSUJKDBSA-N
MW399.43 g/mol
LogP4.42
Rot. Bonds4

About 4-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine

4-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine (PubChem CID 70791088) has the molecular formula C19H20F3NO3S and a molecular weight of 399.43 g/mol. Its IUPAC name is 4-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine.

Molecular Properties

Compound Name4-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine
PubChem CID70791088
Molecular FormulaC19H20F3NO3S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC Name4-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine
SMILESCO[C@H]1CC[C@@H](S(=O)(=O)c2ccc(-c3ccnc(C)c3)cc2C(F)(F)F)C1
InChIInChI=1S/C19H20F3NO3S/c1-12-9-14(7-8-23-12)13-3-6-18(17(10-13)19(20,21)22)27(24,25)16-5-4-15(11-16)26-2/h3,6-10,15-16H,4-5,11H2,1-2H3/t15-,16+/m0/s1
InChIKeyAUYIMFCUPXXQQY-JKSUJKDBSA-N
XLogP4.42
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine?
The IUPAC name of 4-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine (CID 70791088) is 4-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine.
What is the SMILES notation for 4-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine?
The canonical SMILES for 4-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine is CO[C@H]1CC[C@@H](S(=O)(=O)c2ccc(-c3ccnc(C)c3)cc2C(F)(F)F)C1.
What is the InChIKey of 4-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine?
The InChIKey is AUYIMFCUPXXQQY-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H20F3NO3S/c1-12-9-14(7-8-23-12)13-3-6-18(17(10-13)19(20,21)22)27(24,25)16-5-4-15(11-16)26-2/h3,6-10,15-16H,4-5,11H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of 4-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine?
4-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine has a molecular weight of 399.43 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine is sourced from PubChem (CID 70791088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).