[3-[(4-methylphenoxy)methyl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

C23H26F3NO5S — CID 24780788

IUPAC[3-[(4-methylphenoxy)methyl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESCc1ccc(OCC2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3O[C@@H](C)C(F)(F)F)C2)cc1
InChIInChI=1S/C23H26F3NO5S/c1-15-4-6-18(7-5-15)31-14-17-10-11-27(13-17)22(28)20-12-19(33(3,29)30)8-9-21(20)32-16(2)23(24,25)26/h4-9,12,16-17H,10-11,13-14H2,1-3H3/t16-,17?/m0/s1
InChIKeyDFYALFPKVVOYSF-BHWOMJMDSA-N
MW485.52 g/mol
LogP4.27
Rot. Bonds7

About [3-[(4-methylphenoxy)methyl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

[3-[(4-methylphenoxy)methyl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (PubChem CID 24780788) has the molecular formula C23H26F3NO5S and a molecular weight of 485.52 g/mol. Its IUPAC name is [3-[(4-methylphenoxy)methyl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name[3-[(4-methylphenoxy)methyl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
PubChem CID24780788
Molecular FormulaC23H26F3NO5S
Molecular Weight485.52 g/mol
Exact Mass485.15
IUPAC Name[3-[(4-methylphenoxy)methyl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESCc1ccc(OCC2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3O[C@@H](C)C(F)(F)F)C2)cc1
InChIInChI=1S/C23H26F3NO5S/c1-15-4-6-18(7-5-15)31-14-17-10-11-27(13-17)22(28)20-12-19(33(3,29)30)8-9-21(20)32-16(2)23(24,25)26/h4-9,12,16-17H,10-11,13-14H2,1-3H3/t16-,17?/m0/s1
InChIKeyDFYALFPKVVOYSF-BHWOMJMDSA-N
XLogP4.27
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-methylphenoxy)methyl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The IUPAC name of [3-[(4-methylphenoxy)methyl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (CID 24780788) is [3-[(4-methylphenoxy)methyl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.
What is the SMILES notation for [3-[(4-methylphenoxy)methyl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The canonical SMILES for [3-[(4-methylphenoxy)methyl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is Cc1ccc(OCC2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3O[C@@H](C)C(F)(F)F)C2)cc1.
What is the InChIKey of [3-[(4-methylphenoxy)methyl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The InChIKey is DFYALFPKVVOYSF-BHWOMJMDSA-N. The full InChI is InChI=1S/C23H26F3NO5S/c1-15-4-6-18(7-5-15)31-14-17-10-11-27(13-17)22(28)20-12-19(33(3,29)30)8-9-21(20)32-16(2)23(24,25)26/h4-9,12,16-17H,10-11,13-14H2,1-3H3/t16-,17?/m0/s1.
What are the key properties of [3-[(4-methylphenoxy)methyl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
[3-[(4-methylphenoxy)methyl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone has a molecular weight of 485.52 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-methylphenoxy)methyl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 24780788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).