(4-tert-butyl-2-fluoro-5-methoxyphenyl)-[2-[2-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpropyl]morpholin-4-yl]methanone

C32H43F2N3O4 — CID 146658498

IUPAC(4-tert-butyl-2-fluoro-5-methoxyphenyl)-[2-[2-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpropyl]morpholin-4-yl]methanone
SMILESCOc1cc(C(=O)N2CCOC(CC(C)(C)c3ccc(F)c(C(=O)N4CCN(C)CC4)c3)C2)c(F)cc1C(C)(C)C
InChIInChI=1S/C32H43F2N3O4/c1-31(2,3)25-18-27(34)24(17-28(25)40-7)30(39)37-14-15-41-22(20-37)19-32(4,5)21-8-9-26(33)23(16-21)29(38)36-12-10-35(6)11-13-36/h8-9,16-18,22H,10-15,19-20H2,1-7H3
InChIKeyTYZFRDRBQZNLTJ-UHFFFAOYSA-N
MW571.71 g/mol
LogP4.87
Rot. Bonds6

About (4-tert-butyl-2-fluoro-5-methoxyphenyl)-[2-[2-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpropyl]morpholin-4-yl]methanone

(4-tert-butyl-2-fluoro-5-methoxyphenyl)-[2-[2-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpropyl]morpholin-4-yl]methanone (PubChem CID 146658498) has the molecular formula C32H43F2N3O4 and a molecular weight of 571.71 g/mol. Its IUPAC name is (4-tert-butyl-2-fluoro-5-methoxyphenyl)-[2-[2-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpropyl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name(4-tert-butyl-2-fluoro-5-methoxyphenyl)-[2-[2-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpropyl]morpholin-4-yl]methanone
PubChem CID146658498
Molecular FormulaC32H43F2N3O4
Molecular Weight571.71 g/mol
Exact Mass571.32
IUPAC Name(4-tert-butyl-2-fluoro-5-methoxyphenyl)-[2-[2-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpropyl]morpholin-4-yl]methanone
SMILESCOc1cc(C(=O)N2CCOC(CC(C)(C)c3ccc(F)c(C(=O)N4CCN(C)CC4)c3)C2)c(F)cc1C(C)(C)C
InChIInChI=1S/C32H43F2N3O4/c1-31(2,3)25-18-27(34)24(17-28(25)40-7)30(39)37-14-15-41-22(20-37)19-32(4,5)21-8-9-26(33)23(16-21)29(38)36-12-10-35(6)11-13-36/h8-9,16-18,22H,10-15,19-20H2,1-7H3
InChIKeyTYZFRDRBQZNLTJ-UHFFFAOYSA-N
XLogP4.87
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.71
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-tert-butyl-2-fluoro-5-methoxyphenyl)-[2-[2-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpropyl]morpholin-4-yl]methanone 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 (4-tert-butyl-2-fluoro-5-methoxyphenyl)-[2-[2-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpropyl]morpholin-4-yl]methanone?
The IUPAC name of (4-tert-butyl-2-fluoro-5-methoxyphenyl)-[2-[2-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpropyl]morpholin-4-yl]methanone (CID 146658498) is (4-tert-butyl-2-fluoro-5-methoxyphenyl)-[2-[2-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpropyl]morpholin-4-yl]methanone.
What is the SMILES notation for (4-tert-butyl-2-fluoro-5-methoxyphenyl)-[2-[2-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpropyl]morpholin-4-yl]methanone?
The canonical SMILES for (4-tert-butyl-2-fluoro-5-methoxyphenyl)-[2-[2-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpropyl]morpholin-4-yl]methanone is COc1cc(C(=O)N2CCOC(CC(C)(C)c3ccc(F)c(C(=O)N4CCN(C)CC4)c3)C2)c(F)cc1C(C)(C)C.
What is the InChIKey of (4-tert-butyl-2-fluoro-5-methoxyphenyl)-[2-[2-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpropyl]morpholin-4-yl]methanone?
The InChIKey is TYZFRDRBQZNLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F2N3O4/c1-31(2,3)25-18-27(34)24(17-28(25)40-7)30(39)37-14-15-41-22(20-37)19-32(4,5)21-8-9-26(33)23(16-21)29(38)36-12-10-35(6)11-13-36/h8-9,16-18,22H,10-15,19-20H2,1-7H3.
What are the key properties of (4-tert-butyl-2-fluoro-5-methoxyphenyl)-[2-[2-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpropyl]morpholin-4-yl]methanone?
(4-tert-butyl-2-fluoro-5-methoxyphenyl)-[2-[2-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpropyl]morpholin-4-yl]methanone has a molecular weight of 571.71 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2-fluoro-5-methoxyphenyl)-[2-[2-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpropyl]morpholin-4-yl]methanone is sourced from PubChem (CID 146658498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).