(E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]but-2-enamide

C28H29F3N4O3 — CID 70687537

IUPAC(E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]but-2-enamide
SMILESC/C(=C\C(=O)Nc1ccc2nc(N3CCC(O)(C4CC4)CC3)nc(C)c2c1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H29F3N4O3/c1-17(19-3-8-22(9-4-19)38-28(29,30)31)15-25(36)33-21-7-10-24-23(16-21)18(2)32-26(34-24)35-13-11-27(37,12-14-35)20-5-6-20/h3-4,7-10,15-16,20,37H,5-6,11-14H2,1-2H3,(H,33,36)/b17-15+
InChIKeyCRNYTOLQVBUHQR-BMRADRMJSA-N
MW526.56 g/mol
LogP5.62
Rot. Bonds6

About (E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]but-2-enamide

(E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]but-2-enamide (PubChem CID 70687537) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is (E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]but-2-enamide
PubChem CID70687537
Molecular FormulaC28H29F3N4O3
Molecular Weight526.56 g/mol
Exact Mass526.22
IUPAC Name(E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]but-2-enamide
SMILESC/C(=C\C(=O)Nc1ccc2nc(N3CCC(O)(C4CC4)CC3)nc(C)c2c1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H29F3N4O3/c1-17(19-3-8-22(9-4-19)38-28(29,30)31)15-25(36)33-21-7-10-24-23(16-21)18(2)32-26(34-24)35-13-11-27(37,12-14-35)20-5-6-20/h3-4,7-10,15-16,20,37H,5-6,11-14H2,1-2H3,(H,33,36)/b17-15+
InChIKeyCRNYTOLQVBUHQR-BMRADRMJSA-N
XLogP5.62
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]but-2-enamide?
The IUPAC name of (E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]but-2-enamide (CID 70687537) is (E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]but-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]but-2-enamide?
The canonical SMILES for (E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]but-2-enamide is C/C(=C\C(=O)Nc1ccc2nc(N3CCC(O)(C4CC4)CC3)nc(C)c2c1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]but-2-enamide?
The InChIKey is CRNYTOLQVBUHQR-BMRADRMJSA-N. The full InChI is InChI=1S/C28H29F3N4O3/c1-17(19-3-8-22(9-4-19)38-28(29,30)31)15-25(36)33-21-7-10-24-23(16-21)18(2)32-26(34-24)35-13-11-27(37,12-14-35)20-5-6-20/h3-4,7-10,15-16,20,37H,5-6,11-14H2,1-2H3,(H,33,36)/b17-15+.
What are the key properties of (E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]but-2-enamide?
(E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]but-2-enamide has a molecular weight of 526.56 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]but-2-enamide is sourced from PubChem (CID 70687537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).