[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone

C25H28F3NO4S — CID 24780641

IUPAC[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(OCC2CCC2)c(C(=O)N2CCC(Cc3ccc(C(F)(F)F)cc3)C2)c1
InChIInChI=1S/C25H28F3NO4S/c1-34(31,32)21-9-10-23(33-16-18-3-2-4-18)22(14-21)24(30)29-12-11-19(15-29)13-17-5-7-20(8-6-17)25(26,27)28/h5-10,14,18-19H,2-4,11-13,15-16H2,1H3
InChIKeyUYGKQSWXDGAHTN-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.99
Rot. Bonds7

About [2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone

[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 24780641) has the molecular formula C25H28F3NO4S and a molecular weight of 495.56 g/mol. Its IUPAC name is [2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
PubChem CID24780641
Molecular FormulaC25H28F3NO4S
Molecular Weight495.56 g/mol
Exact Mass495.17
IUPAC Name[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(OCC2CCC2)c(C(=O)N2CCC(Cc3ccc(C(F)(F)F)cc3)C2)c1
InChIInChI=1S/C25H28F3NO4S/c1-34(31,32)21-9-10-23(33-16-18-3-2-4-18)22(14-21)24(30)29-12-11-19(15-29)13-17-5-7-20(8-6-17)25(26,27)28/h5-10,14,18-19H,2-4,11-13,15-16H2,1H3
InChIKeyUYGKQSWXDGAHTN-UHFFFAOYSA-N
XLogP4.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone (CID 24780641) is [2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone is CS(=O)(=O)c1ccc(OCC2CCC2)c(C(=O)N2CCC(Cc3ccc(C(F)(F)F)cc3)C2)c1.
What is the InChIKey of [2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is UYGKQSWXDGAHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO4S/c1-34(31,32)21-9-10-23(33-16-18-3-2-4-18)22(14-21)24(30)29-12-11-19(15-29)13-17-5-7-20(8-6-17)25(26,27)28/h5-10,14,18-19H,2-4,11-13,15-16H2,1H3.
What are the key properties of [2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?
[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 495.56 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 24780641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).