(E)-N-cyclopropyl-2-methoxy-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide

C19H23F3N2O5S — CID 46917524

IUPAC(E)-N-cyclopropyl-2-methoxy-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
SMILESCO/C(=C/C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)C(=O)NC1CC1
InChIInChI=1S/C19H23F3N2O5S/c1-28-17(18(25)23-14-2-3-14)12-13-8-10-24(11-9-13)30(26,27)16-6-4-15(5-7-16)29-19(20,21)22/h4-7,12-14H,2-3,8-11H2,1H3,(H,23,25)/b17-12+
InChIKeyYYYHETKAWXRPOK-SFQUDFHCSA-N
MW448.46 g/mol
LogP2.79
Rot. Bonds7

About (E)-N-cyclopropyl-2-methoxy-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide

(E)-N-cyclopropyl-2-methoxy-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide (PubChem CID 46917524) has the molecular formula C19H23F3N2O5S and a molecular weight of 448.46 g/mol. Its IUPAC name is (E)-N-cyclopropyl-2-methoxy-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclopropyl-2-methoxy-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
PubChem CID46917524
Molecular FormulaC19H23F3N2O5S
Molecular Weight448.46 g/mol
Exact Mass448.13
IUPAC Name(E)-N-cyclopropyl-2-methoxy-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
SMILESCO/C(=C/C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)C(=O)NC1CC1
InChIInChI=1S/C19H23F3N2O5S/c1-28-17(18(25)23-14-2-3-14)12-13-8-10-24(11-9-13)30(26,27)16-6-4-15(5-7-16)29-19(20,21)22/h4-7,12-14H,2-3,8-11H2,1H3,(H,23,25)/b17-12+
InChIKeyYYYHETKAWXRPOK-SFQUDFHCSA-N
XLogP2.79
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclopropyl-2-methoxy-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-cyclopropyl-2-methoxy-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide (CID 46917524) is (E)-N-cyclopropyl-2-methoxy-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-cyclopropyl-2-methoxy-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-cyclopropyl-2-methoxy-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide is CO/C(=C/C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)C(=O)NC1CC1.
What is the InChIKey of (E)-N-cyclopropyl-2-methoxy-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide?
The InChIKey is YYYHETKAWXRPOK-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H23F3N2O5S/c1-28-17(18(25)23-14-2-3-14)12-13-8-10-24(11-9-13)30(26,27)16-6-4-15(5-7-16)29-19(20,21)22/h4-7,12-14H,2-3,8-11H2,1H3,(H,23,25)/b17-12+.
What are the key properties of (E)-N-cyclopropyl-2-methoxy-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide?
(E)-N-cyclopropyl-2-methoxy-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide has a molecular weight of 448.46 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclopropyl-2-methoxy-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 46917524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).