1-[2-ethenyl-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2,3-dihydrofuran-3-yl]-3-(2-ethyl-3-methoxyphenyl)urea

C22H28F3N3O5S — CID 163535375

IUPAC1-[2-ethenyl-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2,3-dihydrofuran-3-yl]-3-(2-ethyl-3-methoxyphenyl)urea
SMILESC=CC1OC(S(=O)(=O)N2CCC(C(F)(F)F)CC2)=CC1NC(=O)Nc1cccc(OC)c1CC
InChIInChI=1S/C22H28F3N3O5S/c1-4-15-16(7-6-8-19(15)32-3)26-21(29)27-17-13-20(33-18(17)5-2)34(30,31)28-11-9-14(10-12-28)22(23,24)25/h5-8,13-14,17-18H,2,4,9-12H2,1,3H3,(H2,26,27,29)
InChIKeyDWMSZUHELJDBJY-UHFFFAOYSA-N
MW503.54 g/mol
LogP3.78
Rot. Bonds7

About 1-[2-ethenyl-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2,3-dihydrofuran-3-yl]-3-(2-ethyl-3-methoxyphenyl)urea

1-[2-ethenyl-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2,3-dihydrofuran-3-yl]-3-(2-ethyl-3-methoxyphenyl)urea (PubChem CID 163535375) has the molecular formula C22H28F3N3O5S and a molecular weight of 503.54 g/mol. Its IUPAC name is 1-[2-ethenyl-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2,3-dihydrofuran-3-yl]-3-(2-ethyl-3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-ethenyl-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2,3-dihydrofuran-3-yl]-3-(2-ethyl-3-methoxyphenyl)urea
PubChem CID163535375
Molecular FormulaC22H28F3N3O5S
Molecular Weight503.54 g/mol
Exact Mass503.17
IUPAC Name1-[2-ethenyl-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2,3-dihydrofuran-3-yl]-3-(2-ethyl-3-methoxyphenyl)urea
SMILESC=CC1OC(S(=O)(=O)N2CCC(C(F)(F)F)CC2)=CC1NC(=O)Nc1cccc(OC)c1CC
InChIInChI=1S/C22H28F3N3O5S/c1-4-15-16(7-6-8-19(15)32-3)26-21(29)27-17-13-20(33-18(17)5-2)34(30,31)28-11-9-14(10-12-28)22(23,24)25/h5-8,13-14,17-18H,2,4,9-12H2,1,3H3,(H2,26,27,29)
InChIKeyDWMSZUHELJDBJY-UHFFFAOYSA-N
XLogP3.78
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethenyl-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2,3-dihydrofuran-3-yl]-3-(2-ethyl-3-methoxyphenyl)urea?
The IUPAC name of 1-[2-ethenyl-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2,3-dihydrofuran-3-yl]-3-(2-ethyl-3-methoxyphenyl)urea (CID 163535375) is 1-[2-ethenyl-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2,3-dihydrofuran-3-yl]-3-(2-ethyl-3-methoxyphenyl)urea.
What is the SMILES notation for 1-[2-ethenyl-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2,3-dihydrofuran-3-yl]-3-(2-ethyl-3-methoxyphenyl)urea?
The canonical SMILES for 1-[2-ethenyl-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2,3-dihydrofuran-3-yl]-3-(2-ethyl-3-methoxyphenyl)urea is C=CC1OC(S(=O)(=O)N2CCC(C(F)(F)F)CC2)=CC1NC(=O)Nc1cccc(OC)c1CC.
What is the InChIKey of 1-[2-ethenyl-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2,3-dihydrofuran-3-yl]-3-(2-ethyl-3-methoxyphenyl)urea?
The InChIKey is DWMSZUHELJDBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O5S/c1-4-15-16(7-6-8-19(15)32-3)26-21(29)27-17-13-20(33-18(17)5-2)34(30,31)28-11-9-14(10-12-28)22(23,24)25/h5-8,13-14,17-18H,2,4,9-12H2,1,3H3,(H2,26,27,29).
What are the key properties of 1-[2-ethenyl-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2,3-dihydrofuran-3-yl]-3-(2-ethyl-3-methoxyphenyl)urea?
1-[2-ethenyl-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2,3-dihydrofuran-3-yl]-3-(2-ethyl-3-methoxyphenyl)urea has a molecular weight of 503.54 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethenyl-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2,3-dihydrofuran-3-yl]-3-(2-ethyl-3-methoxyphenyl)urea is sourced from PubChem (CID 163535375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).