1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyrrolidin-3-ol

C21H22F3N5O3S — CID 157096104

IUPAC1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyrrolidin-3-ol
SMILESCS(=O)(=O)N1CCC(O)(Cn2nnc(-c3ccccc3Cc3ccc(C(F)(F)F)cc3)n2)C1
InChIInChI=1S/C21H22F3N5O3S/c1-33(31,32)28-11-10-20(30,13-28)14-29-26-19(25-27-29)18-5-3-2-4-16(18)12-15-6-8-17(9-7-15)21(22,23)24/h2-9,30H,10-14H2,1H3
InChIKeyLOCZSCXNOWPIOJ-UHFFFAOYSA-N
MW481.50 g/mol
LogP2.35
Rot. Bonds6

About 1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyrrolidin-3-ol

1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyrrolidin-3-ol (PubChem CID 157096104) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is 1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyrrolidin-3-ol
PubChem CID157096104
Molecular FormulaC21H22F3N5O3S
Molecular Weight481.50 g/mol
Exact Mass481.14
IUPAC Name1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyrrolidin-3-ol
SMILESCS(=O)(=O)N1CCC(O)(Cn2nnc(-c3ccccc3Cc3ccc(C(F)(F)F)cc3)n2)C1
InChIInChI=1S/C21H22F3N5O3S/c1-33(31,32)28-11-10-20(30,13-28)14-29-26-19(25-27-29)18-5-3-2-4-16(18)12-15-6-8-17(9-7-15)21(22,23)24/h2-9,30H,10-14H2,1H3
InChIKeyLOCZSCXNOWPIOJ-UHFFFAOYSA-N
XLogP2.35
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyrrolidin-3-ol
CID 157096103
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4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidin-4-ol
CID 135372888
4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole
CID 159846628
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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyrrolidin-3-ol (CID 157096104) is 1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyrrolidin-3-ol is CS(=O)(=O)N1CCC(O)(Cn2nnc(-c3ccccc3Cc3ccc(C(F)(F)F)cc3)n2)C1.
What is the InChIKey of 1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyrrolidin-3-ol?
The InChIKey is LOCZSCXNOWPIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c1-33(31,32)28-11-10-20(30,13-28)14-29-26-19(25-27-29)18-5-3-2-4-16(18)12-15-6-8-17(9-7-15)21(22,23)24/h2-9,30H,10-14H2,1H3.
What are the key properties of 1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyrrolidin-3-ol?
1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyrrolidin-3-ol has a molecular weight of 481.50 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 157096104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).