1,1,1-trifluoro-2-[(7-fluoro-2-methylquinazolin-5-yl)iminomethyl]-4-(2-methoxy-3-propan-2-ylphenyl)-4-methylpentan-2-ol

C26H29F4N3O2 — CID 68679738

IUPAC1,1,1-trifluoro-2-[(7-fluoro-2-methylquinazolin-5-yl)iminomethyl]-4-(2-methoxy-3-propan-2-ylphenyl)-4-methylpentan-2-ol
SMILESCOc1c(C(C)C)cccc1C(C)(C)CC(O)(/C=N/c1cc(F)cc2nc(C)ncc12)C(F)(F)F
InChIInChI=1S/C26H29F4N3O2/c1-15(2)18-8-7-9-20(23(18)35-6)24(4,5)13-25(34,26(28,29)30)14-32-21-10-17(27)11-22-19(21)12-31-16(3)33-22/h7-12,14-15,34H,13H2,1-6H3/b32-14+
InChIKeyGUJCTGXFNGKYKG-HIWRWHBISA-N
MW491.53 g/mol
LogP6.57
Rot. Bonds7

About 1,1,1-trifluoro-2-[(7-fluoro-2-methylquinazolin-5-yl)iminomethyl]-4-(2-methoxy-3-propan-2-ylphenyl)-4-methylpentan-2-ol

1,1,1-trifluoro-2-[(7-fluoro-2-methylquinazolin-5-yl)iminomethyl]-4-(2-methoxy-3-propan-2-ylphenyl)-4-methylpentan-2-ol (PubChem CID 68679738) has the molecular formula C26H29F4N3O2 and a molecular weight of 491.53 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[(7-fluoro-2-methylquinazolin-5-yl)iminomethyl]-4-(2-methoxy-3-propan-2-ylphenyl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[(7-fluoro-2-methylquinazolin-5-yl)iminomethyl]-4-(2-methoxy-3-propan-2-ylphenyl)-4-methylpentan-2-ol
PubChem CID68679738
Molecular FormulaC26H29F4N3O2
Molecular Weight491.53 g/mol
Exact Mass491.22
IUPAC Name1,1,1-trifluoro-2-[(7-fluoro-2-methylquinazolin-5-yl)iminomethyl]-4-(2-methoxy-3-propan-2-ylphenyl)-4-methylpentan-2-ol
SMILESCOc1c(C(C)C)cccc1C(C)(C)CC(O)(/C=N/c1cc(F)cc2nc(C)ncc12)C(F)(F)F
InChIInChI=1S/C26H29F4N3O2/c1-15(2)18-8-7-9-20(23(18)35-6)24(4,5)13-25(34,26(28,29)30)14-32-21-10-17(27)11-22-19(21)12-31-16(3)33-22/h7-12,14-15,34H,13H2,1-6H3/b32-14+
InChIKeyGUJCTGXFNGKYKG-HIWRWHBISA-N
XLogP6.57
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1,1,1-trifluoro-2-[(7-fluoro-2-methylquinazolin-5-yl)iminomethyl]-4-(2-methoxy-3-propan-2-ylphenyl)-4-methylpentan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[(7-fluoro-2-methylquinazolin-5-yl)iminomethyl]-4-(2-methoxy-3-propan-2-ylphenyl)-4-methylpentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[(7-fluoro-2-methylquinazolin-5-yl)iminomethyl]-4-(2-methoxy-3-propan-2-ylphenyl)-4-methylpentan-2-ol (CID 68679738) is 1,1,1-trifluoro-2-[(7-fluoro-2-methylquinazolin-5-yl)iminomethyl]-4-(2-methoxy-3-propan-2-ylphenyl)-4-methylpentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[(7-fluoro-2-methylquinazolin-5-yl)iminomethyl]-4-(2-methoxy-3-propan-2-ylphenyl)-4-methylpentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[(7-fluoro-2-methylquinazolin-5-yl)iminomethyl]-4-(2-methoxy-3-propan-2-ylphenyl)-4-methylpentan-2-ol is COc1c(C(C)C)cccc1C(C)(C)CC(O)(/C=N/c1cc(F)cc2nc(C)ncc12)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[(7-fluoro-2-methylquinazolin-5-yl)iminomethyl]-4-(2-methoxy-3-propan-2-ylphenyl)-4-methylpentan-2-ol?
The InChIKey is GUJCTGXFNGKYKG-HIWRWHBISA-N. The full InChI is InChI=1S/C26H29F4N3O2/c1-15(2)18-8-7-9-20(23(18)35-6)24(4,5)13-25(34,26(28,29)30)14-32-21-10-17(27)11-22-19(21)12-31-16(3)33-22/h7-12,14-15,34H,13H2,1-6H3/b32-14+.
What are the key properties of 1,1,1-trifluoro-2-[(7-fluoro-2-methylquinazolin-5-yl)iminomethyl]-4-(2-methoxy-3-propan-2-ylphenyl)-4-methylpentan-2-ol?
1,1,1-trifluoro-2-[(7-fluoro-2-methylquinazolin-5-yl)iminomethyl]-4-(2-methoxy-3-propan-2-ylphenyl)-4-methylpentan-2-ol has a molecular weight of 491.53 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[(7-fluoro-2-methylquinazolin-5-yl)iminomethyl]-4-(2-methoxy-3-propan-2-ylphenyl)-4-methylpentan-2-ol is sourced from PubChem (CID 68679738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).