N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-5-methoxy-2-[4-(trifluoromethyl)phenyl]benzamide

C35H35F3N4O3 — CID 20774055

IUPACN-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-5-methoxy-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3cc(OC)ccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C35H35F3N4O3/c1-3-39-34(44)32(25-7-5-4-6-8-25)42-21-19-41(20-22-42)28-15-13-27(14-16-28)40-33(43)31-23-29(45-2)17-18-30(31)24-9-11-26(12-10-24)35(36,37)38/h4-18,23,32H,3,19-22H2,1-2H3,(H,39,44)(H,40,43)
InChIKeyNYAHOEKETDOKTI-UHFFFAOYSA-N
MW616.68 g/mol
LogP6.63
Rot. Bonds9

About N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-5-methoxy-2-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-5-methoxy-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 20774055) has the molecular formula C35H35F3N4O3 and a molecular weight of 616.68 g/mol. Its IUPAC name is N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-5-methoxy-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-5-methoxy-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID20774055
Molecular FormulaC35H35F3N4O3
Molecular Weight616.68 g/mol
Exact Mass616.27
IUPAC NameN-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-5-methoxy-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3cc(OC)ccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C35H35F3N4O3/c1-3-39-34(44)32(25-7-5-4-6-8-25)42-21-19-41(20-22-42)28-15-13-27(14-16-28)40-33(43)31-23-29(45-2)17-18-30(31)24-9-11-26(12-10-24)35(36,37)38/h4-18,23,32H,3,19-22H2,1-2H3,(H,39,44)(H,40,43)
InChIKeyNYAHOEKETDOKTI-UHFFFAOYSA-N
XLogP6.63
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.68
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-5-methoxy-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-5-methoxy-2-[4-(trifluoromethyl)phenyl]benzamide (CID 20774055) is N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-5-methoxy-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-5-methoxy-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-5-methoxy-2-[4-(trifluoromethyl)phenyl]benzamide is CCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3cc(OC)ccc3-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]-5-methoxy-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is NYAHOEKETDOKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N4O3/c1-3-39-34(44)32(25-7-5-4-6-8-25)42-21-19-41(20-22-42)28-15-13-27(14-16-28)40-33(43)31-23-29(45-2)17-18-30(31)24-9-11-26(12-10-24)35(36,37)38/h4-18,23,32H,3,19-22H2,1-2H3,(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]-5-methoxy-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-5-methoxy-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 616.68 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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]-5-methoxy-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 20774055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).