[4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C19H26F3N3O3S — CID 95112299

IUPAC[4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCC[C@]1(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C19H26F3N3O3S/c1-3-18(8-9-25(14-18)29(2,27)28)24-12-10-23(11-13-24)17(26)15-4-6-16(7-5-15)19(20,21)22/h4-7H,3,8-14H2,1-2H3/t18-/m0/s1
InChIKeyFYDZQNJKAOFPOR-SFHVURJKSA-N
MW433.50 g/mol
LogP2.28
Rot. Bonds4

About [4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 95112299) has the molecular formula C19H26F3N3O3S and a molecular weight of 433.50 g/mol. Its IUPAC name is [4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID95112299
Molecular FormulaC19H26F3N3O3S
Molecular Weight433.50 g/mol
Exact Mass433.16
IUPAC Name[4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCC[C@]1(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C19H26F3N3O3S/c1-3-18(8-9-25(14-18)29(2,27)28)24-12-10-23(11-13-24)17(26)15-4-6-16(7-5-15)19(20,21)22/h4-7H,3,8-14H2,1-2H3/t18-/m0/s1
InChIKeyFYDZQNJKAOFPOR-SFHVURJKSA-N
XLogP2.28
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 95112299) is [4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is CC[C@]1(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CCN(S(C)(=O)=O)C1.
What is the InChIKey of [4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is FYDZQNJKAOFPOR-SFHVURJKSA-N. The full InChI is InChI=1S/C19H26F3N3O3S/c1-3-18(8-9-25(14-18)29(2,27)28)24-12-10-23(11-13-24)17(26)15-4-6-16(7-5-15)19(20,21)22/h4-7H,3,8-14H2,1-2H3/t18-/m0/s1.
What are the key properties of [4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 433.50 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 95112299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).