2-[4-[cyclopropyl(difluoro)methyl]phenyl]-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-N-methylbenzamide

C38H40F2N4O2 — CID 162552558

IUPAC2-[4-[cyclopropyl(difluoro)methyl]phenyl]-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-N-methylbenzamide
SMILESCCNC(=O)C(c1ccccc1)N1CCN(c2ccc(N(C)C(=O)c3ccccc3-c3ccc(C(F)(F)C4CC4)cc3)cc2)CC1
InChIInChI=1S/C38H40F2N4O2/c1-3-41-36(45)35(28-9-5-4-6-10-28)44-25-23-43(24-26-44)32-21-19-31(20-22-32)42(2)37(46)34-12-8-7-11-33(34)27-13-15-29(16-14-27)38(39,40)30-17-18-30/h4-16,19-22,30,35H,3,17-18,23-26H2,1-2H3,(H,41,45)
InChIKeyZWRHXECPEXFHCW-UHFFFAOYSA-N
MW622.76 g/mol
LogP7.13
Rot. Bonds10

About 2-[4-[cyclopropyl(difluoro)methyl]phenyl]-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-N-methylbenzamide

2-[4-[cyclopropyl(difluoro)methyl]phenyl]-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-N-methylbenzamide (PubChem CID 162552558) has the molecular formula C38H40F2N4O2 and a molecular weight of 622.76 g/mol. Its IUPAC name is 2-[4-[cyclopropyl(difluoro)methyl]phenyl]-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[4-[cyclopropyl(difluoro)methyl]phenyl]-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-N-methylbenzamide
PubChem CID162552558
Molecular FormulaC38H40F2N4O2
Molecular Weight622.76 g/mol
Exact Mass622.31
IUPAC Name2-[4-[cyclopropyl(difluoro)methyl]phenyl]-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-N-methylbenzamide
SMILESCCNC(=O)C(c1ccccc1)N1CCN(c2ccc(N(C)C(=O)c3ccccc3-c3ccc(C(F)(F)C4CC4)cc3)cc2)CC1
InChIInChI=1S/C38H40F2N4O2/c1-3-41-36(45)35(28-9-5-4-6-10-28)44-25-23-43(24-26-44)32-21-19-31(20-22-32)42(2)37(46)34-12-8-7-11-33(34)27-13-15-29(16-14-27)38(39,40)30-17-18-30/h4-16,19-22,30,35H,3,17-18,23-26H2,1-2H3,(H,41,45)
InChIKeyZWRHXECPEXFHCW-UHFFFAOYSA-N
XLogP7.13
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.76
LogP ≤ 57.13
H-Bond Donors ≤ 51
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 2-[4-[cyclopropyl(difluoro)methyl]phenyl]-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-N-methylbenzamide?
The IUPAC name of 2-[4-[cyclopropyl(difluoro)methyl]phenyl]-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-N-methylbenzamide (CID 162552558) is 2-[4-[cyclopropyl(difluoro)methyl]phenyl]-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-N-methylbenzamide.
What is the SMILES notation for 2-[4-[cyclopropyl(difluoro)methyl]phenyl]-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-N-methylbenzamide?
The canonical SMILES for 2-[4-[cyclopropyl(difluoro)methyl]phenyl]-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-N-methylbenzamide is CCNC(=O)C(c1ccccc1)N1CCN(c2ccc(N(C)C(=O)c3ccccc3-c3ccc(C(F)(F)C4CC4)cc3)cc2)CC1.
What is the InChIKey of 2-[4-[cyclopropyl(difluoro)methyl]phenyl]-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-N-methylbenzamide?
The InChIKey is ZWRHXECPEXFHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F2N4O2/c1-3-41-36(45)35(28-9-5-4-6-10-28)44-25-23-43(24-26-44)32-21-19-31(20-22-32)42(2)37(46)34-12-8-7-11-33(34)27-13-15-29(16-14-27)38(39,40)30-17-18-30/h4-16,19-22,30,35H,3,17-18,23-26H2,1-2H3,(H,41,45).
What are the key properties of 2-[4-[cyclopropyl(difluoro)methyl]phenyl]-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-N-methylbenzamide?
2-[4-[cyclopropyl(difluoro)methyl]phenyl]-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-N-methylbenzamide has a molecular weight of 622.76 g/mol, XLogP of 7.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclopropyl(difluoro)methyl]phenyl]-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-N-methylbenzamide is sourced from PubChem (CID 162552558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).