(Z)-N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide

C18H22F3N3O2 — CID 51129462

IUPAC(Z)-N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide
SMILESC/C(=C/C(=O)NC1CCN(CC(N)=O)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H22F3N3O2/c1-12(13-2-4-14(5-3-13)18(19,20)21)10-17(26)23-15-6-8-24(9-7-15)11-16(22)25/h2-5,10,15H,6-9,11H2,1H3,(H2,22,25)(H,23,26)/b12-10-
InChIKeyTYTQUXXKAVCLLE-BENRWUELSA-N
MW369.39 g/mol
LogP2.17
Rot. Bonds5

About (Z)-N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide

(Z)-N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide (PubChem CID 51129462) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is (Z)-N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide
PubChem CID51129462
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Name(Z)-N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide
SMILESC/C(=C/C(=O)NC1CCN(CC(N)=O)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H22F3N3O2/c1-12(13-2-4-14(5-3-13)18(19,20)21)10-17(26)23-15-6-8-24(9-7-15)11-16(22)25/h2-5,10,15H,6-9,11H2,1H3,(H2,22,25)(H,23,26)/b12-10-
InChIKeyTYTQUXXKAVCLLE-BENRWUELSA-N
XLogP2.17
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
The IUPAC name of (Z)-N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide (CID 51129462) is (Z)-N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide.
What is the SMILES notation for (Z)-N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
The canonical SMILES for (Z)-N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide is C/C(=C/C(=O)NC1CCN(CC(N)=O)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
The InChIKey is TYTQUXXKAVCLLE-BENRWUELSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-12(13-2-4-14(5-3-13)18(19,20)21)10-17(26)23-15-6-8-24(9-7-15)11-16(22)25/h2-5,10,15H,6-9,11H2,1H3,(H2,22,25)(H,23,26)/b12-10-.
What are the key properties of (Z)-N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
(Z)-N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide has a molecular weight of 369.39 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide is sourced from PubChem (CID 51129462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).