N-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

C32H35ClF4N4O2 — CID 166165632

IUPACN-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILESCN(C)/C=C\N(C=O)c1ccc(-c2cc(F)cc(-c3ccc(C(F)(F)F)c(N4CCN(C(C)(C)C)CC4)c3)c2O)cc1Cl
InChIInChI=1S/C32H35ClF4N4O2/c1-31(2,3)41-14-12-39(13-15-41)29-17-22(6-8-26(29)32(35,36)37)25-19-23(34)18-24(30(25)43)21-7-9-28(27(33)16-21)40(20-42)11-10-38(4)5/h6-11,16-20,43H,12-15H2,1-5H3/b11-10-
InChIKeyHLSLMLKPUQFLES-KHPPLWFESA-N
MW619.10 g/mol
LogP7.45
Rot. Bonds7

About N-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

N-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (PubChem CID 166165632) has the molecular formula C32H35ClF4N4O2 and a molecular weight of 619.10 g/mol. Its IUPAC name is N-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

Molecular Properties

Compound NameN-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
PubChem CID166165632
Molecular FormulaC32H35ClF4N4O2
Molecular Weight619.10 g/mol
Exact Mass618.24
IUPAC NameN-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILESCN(C)/C=C\N(C=O)c1ccc(-c2cc(F)cc(-c3ccc(C(F)(F)F)c(N4CCN(C(C)(C)C)CC4)c3)c2O)cc1Cl
InChIInChI=1S/C32H35ClF4N4O2/c1-31(2,3)41-14-12-39(13-15-41)29-17-22(6-8-26(29)32(35,36)37)25-19-23(34)18-24(30(25)43)21-7-9-28(27(33)16-21)40(20-42)11-10-38(4)5/h6-11,16-20,43H,12-15H2,1-5H3/b11-10-
InChIKeyHLSLMLKPUQFLES-KHPPLWFESA-N
XLogP7.45
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.10
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The IUPAC name of N-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (CID 166165632) is N-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.
What is the SMILES notation for N-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The canonical SMILES for N-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is CN(C)/C=C\N(C=O)c1ccc(-c2cc(F)cc(-c3ccc(C(F)(F)F)c(N4CCN(C(C)(C)C)CC4)c3)c2O)cc1Cl.
What is the InChIKey of N-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The InChIKey is HLSLMLKPUQFLES-KHPPLWFESA-N. The full InChI is InChI=1S/C32H35ClF4N4O2/c1-31(2,3)41-14-12-39(13-15-41)29-17-22(6-8-26(29)32(35,36)37)25-19-23(34)18-24(30(25)43)21-7-9-28(27(33)16-21)40(20-42)11-10-38(4)5/h6-11,16-20,43H,12-15H2,1-5H3/b11-10-.
What are the key properties of N-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
N-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide has a molecular weight of 619.10 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is sourced from PubChem (CID 166165632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).