[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]methanone

C18H22F4N2O3S — CID 134374303

IUPAC[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCC1(C(F)(F)F)CCN(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C18H22F4N2O3S/c1-17(18(20,21)22)7-10-23(11-8-17)16(25)24-9-6-15(12-24)28(26,27)14-4-2-13(19)3-5-14/h2-5,15H,6-12H2,1H3
InChIKeyAKJDEVDODIEHOG-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.46
Rot. Bonds2

About [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]methanone

[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 134374303) has the molecular formula C18H22F4N2O3S and a molecular weight of 422.44 g/mol. Its IUPAC name is [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID134374303
Molecular FormulaC18H22F4N2O3S
Molecular Weight422.44 g/mol
Exact Mass422.13
IUPAC Name[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCC1(C(F)(F)F)CCN(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C18H22F4N2O3S/c1-17(18(20,21)22)7-10-23(11-8-17)16(25)24-9-6-15(12-24)28(26,27)14-4-2-13(19)3-5-14/h2-5,15H,6-12H2,1H3
InChIKeyAKJDEVDODIEHOG-UHFFFAOYSA-N
XLogP3.46
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]methanone (CID 134374303) is [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]methanone is CC1(C(F)(F)F)CCN(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is AKJDEVDODIEHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F4N2O3S/c1-17(18(20,21)22)7-10-23(11-8-17)16(25)24-9-6-15(12-24)28(26,27)14-4-2-13(19)3-5-14/h2-5,15H,6-12H2,1H3.
What are the key properties of [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]methanone?
[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 422.44 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 134374303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).