1-[4-[4-(4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one

C30H32F3N5O5S — CID 158699547

IUPAC1-[4-[4-(4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)CC1.C=CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C21H23NO4S.C9H9F3N4O/c1-3-21(23)22-14-12-19(13-15-22)26-18-8-4-16(5-9-18)17-6-10-20(11-7-17)27(2,24)25;1-2-7(17)15-3-4-16-6(5-15)13-14-8(16)9(10,11)12/h3-11,19H,1,12-15H2,2H3;2H,1,3-5H2
InChIKeyIHJCPUGROWMQSI-UHFFFAOYSA-N
MW631.68 g/mol
LogP4.14
Rot. Bonds6

About 1-[4-[4-(4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one

1-[4-[4-(4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one (PubChem CID 158699547) has the molecular formula C30H32F3N5O5S and a molecular weight of 631.68 g/mol. Its IUPAC name is 1-[4-[4-(4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-(4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
PubChem CID158699547
Molecular FormulaC30H32F3N5O5S
Molecular Weight631.68 g/mol
Exact Mass631.21
IUPAC Name1-[4-[4-(4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)CC1.C=CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C21H23NO4S.C9H9F3N4O/c1-3-21(23)22-14-12-19(13-15-22)26-18-8-4-16(5-9-18)17-6-10-20(11-7-17)27(2,24)25;1-2-7(17)15-3-4-16-6(5-15)13-14-8(16)9(10,11)12/h3-11,19H,1,12-15H2,2H3;2H,1,3-5H2
InChIKeyIHJCPUGROWMQSI-UHFFFAOYSA-N
XLogP4.14
TPSA114.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.68
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[4-(4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-(4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one (CID 158699547) is 1-[4-[4-(4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-(4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)CC1.C=CC(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 1-[4-[4-(4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
The InChIKey is IHJCPUGROWMQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S.C9H9F3N4O/c1-3-21(23)22-14-12-19(13-15-22)26-18-8-4-16(5-9-18)17-6-10-20(11-7-17)27(2,24)25;1-2-7(17)15-3-4-16-6(5-15)13-14-8(16)9(10,11)12/h3-11,19H,1,12-15H2,2H3;2H,1,3-5H2.
What are the key properties of 1-[4-[4-(4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
1-[4-[4-(4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one has a molecular weight of 631.68 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one is sourced from PubChem (CID 158699547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).