N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-fluoro-6-[4-(trifluoromethyl)phenyl]benzamide

C34H32F4N4O2 — CID 20774049

IUPACN-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-fluoro-6-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3c(F)cccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C34H32F4N4O2/c1-2-39-33(44)31(24-7-4-3-5-8-24)42-21-19-41(20-22-42)27-17-15-26(16-18-27)40-32(43)30-28(9-6-10-29(30)35)23-11-13-25(14-12-23)34(36,37)38/h3-18,31H,2,19-22H2,1H3,(H,39,44)(H,40,43)
InChIKeyUDPFKSUJPNYSFF-UHFFFAOYSA-N
MW604.65 g/mol
LogP6.76
Rot. Bonds8

About N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-fluoro-6-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-fluoro-6-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 20774049) has the molecular formula C34H32F4N4O2 and a molecular weight of 604.65 g/mol. Its IUPAC name is N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-fluoro-6-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-fluoro-6-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID20774049
Molecular FormulaC34H32F4N4O2
Molecular Weight604.65 g/mol
Exact Mass604.25
IUPAC NameN-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-fluoro-6-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3c(F)cccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C34H32F4N4O2/c1-2-39-33(44)31(24-7-4-3-5-8-24)42-21-19-41(20-22-42)27-17-15-26(16-18-27)40-32(43)30-28(9-6-10-29(30)35)23-11-13-25(14-12-23)34(36,37)38/h3-18,31H,2,19-22H2,1H3,(H,39,44)(H,40,43)
InChIKeyUDPFKSUJPNYSFF-UHFFFAOYSA-N
XLogP6.76
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.65
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-fluoro-6-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-fluoro-6-[4-(trifluoromethyl)phenyl]benzamide (CID 20774049) is N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-fluoro-6-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-fluoro-6-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-fluoro-6-[4-(trifluoromethyl)phenyl]benzamide is CCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3c(F)cccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-fluoro-6-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is UDPFKSUJPNYSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F4N4O2/c1-2-39-33(44)31(24-7-4-3-5-8-24)42-21-19-41(20-22-42)27-17-15-26(16-18-27)40-32(43)30-28(9-6-10-29(30)35)23-11-13-25(14-12-23)34(36,37)38/h3-18,31H,2,19-22H2,1H3,(H,39,44)(H,40,43).
What are the key properties of N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-fluoro-6-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-fluoro-6-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 604.65 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-fluoro-6-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 20774049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).