(E)-N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

C26H27F3N4O2 — CID 11562129

IUPAC(E)-N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCc1cc(N2C[C@@H](C)N[C@@H](C)C2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C26H27F3N4O2/c1-16-12-24(33-14-17(2)30-18(3)15-33)32-23-10-7-20(13-22(16)23)31-25(34)11-6-19-4-8-21(9-5-19)35-26(27,28)29/h4-13,17-18,30H,14-15H2,1-3H3,(H,31,34)/b11-6+/t17-,18+
InChIKeyDVNOJAJYFIOGBD-SEKNRTTHSA-N
MW484.52 g/mol
LogP5.28
Rot. Bonds5

About (E)-N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

(E)-N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 11562129) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is (E)-N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID11562129
Molecular FormulaC26H27F3N4O2
Molecular Weight484.52 g/mol
Exact Mass484.21
IUPAC Name(E)-N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCc1cc(N2C[C@@H](C)N[C@@H](C)C2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C26H27F3N4O2/c1-16-12-24(33-14-17(2)30-18(3)15-33)32-23-10-7-20(13-22(16)23)31-25(34)11-6-19-4-8-21(9-5-19)35-26(27,28)29/h4-13,17-18,30H,14-15H2,1-3H3,(H,31,34)/b11-6+/t17-,18+
InChIKeyDVNOJAJYFIOGBD-SEKNRTTHSA-N
XLogP5.28
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_A(3)', '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-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 11562129) is (E)-N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of (E)-N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is DVNOJAJYFIOGBD-SEKNRTTHSA-N. The full InChI is InChI=1S/C26H27F3N4O2/c1-16-12-24(33-14-17(2)30-18(3)15-33)32-23-10-7-20(13-22(16)23)31-25(34)11-6-19-4-8-21(9-5-19)35-26(27,28)29/h4-13,17-18,30H,14-15H2,1-3H3,(H,31,34)/b11-6+/t17-,18+.
What are the key properties of (E)-N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
(E)-N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 484.52 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 11562129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).