N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide;N-[2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide

C49H60F3N9O6 — CID 162621512

IUPACN-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide;N-[2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide
SMILESCC(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4cc(NC(=O)NC5CCCCC5)ccc4OC(F)(F)F)cc3)cc2)CC1.CC(=O)NCC(=O)N1CCN(Cc2ccc(N)cc2)CC1
InChIInChI=1S/C34H38F3N5O4.C15H22N4O2/c1-23(43)42-19-17-41(18-20-42)22-24-7-13-28(14-8-24)38-32(44)26-11-9-25(10-12-26)30-21-29(15-16-31(30)46-34(35,36)37)40-33(45)39-27-5-3-2-4-6-27;1-12(20)17-10-15(21)19-8-6-18(7-9-19)11-13-2-4-14(16)5-3-13/h7-16,21,27H,2-6,17-20,22H2,1H3,(H,38,44)(H2,39,40,45);2-5H,6-11,16H2,1H3,(H,17,20)
InChIKeyOMQRELNVMPXNRJ-UHFFFAOYSA-N
MW928.07 g/mol
LogP6.67
Rot. Bonds12

About N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide;N-[2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide

N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide;N-[2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide (PubChem CID 162621512) has the molecular formula C49H60F3N9O6 and a molecular weight of 928.07 g/mol. Its IUPAC name is N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide;N-[2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide;N-[2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide
PubChem CID162621512
Molecular FormulaC49H60F3N9O6
Molecular Weight928.07 g/mol
Exact Mass927.46
IUPAC NameN-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide;N-[2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide
SMILESCC(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4cc(NC(=O)NC5CCCCC5)ccc4OC(F)(F)F)cc3)cc2)CC1.CC(=O)NCC(=O)N1CCN(Cc2ccc(N)cc2)CC1
InChIInChI=1S/C34H38F3N5O4.C15H22N4O2/c1-23(43)42-19-17-41(18-20-42)22-24-7-13-28(14-8-24)38-32(44)26-11-9-25(10-12-26)30-21-29(15-16-31(30)46-34(35,36)37)40-33(45)39-27-5-3-2-4-6-27;1-12(20)17-10-15(21)19-8-6-18(7-9-19)11-13-2-4-14(16)5-3-13/h7-16,21,27H,2-6,17-20,22H2,1H3,(H,38,44)(H2,39,40,45);2-5H,6-11,16H2,1H3,(H,17,20)
InChIKeyOMQRELNVMPXNRJ-UHFFFAOYSA-N
XLogP6.67
TPSA181.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.07
LogP ≤ 56.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide;N-[2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide?
The IUPAC name of N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide;N-[2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide (CID 162621512) is N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide;N-[2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide;N-[2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide;N-[2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide is CC(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4cc(NC(=O)NC5CCCCC5)ccc4OC(F)(F)F)cc3)cc2)CC1.CC(=O)NCC(=O)N1CCN(Cc2ccc(N)cc2)CC1.
What is the InChIKey of N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide;N-[2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide?
The InChIKey is OMQRELNVMPXNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N5O4.C15H22N4O2/c1-23(43)42-19-17-41(18-20-42)22-24-7-13-28(14-8-24)38-32(44)26-11-9-25(10-12-26)30-21-29(15-16-31(30)46-34(35,36)37)40-33(45)39-27-5-3-2-4-6-27;1-12(20)17-10-15(21)19-8-6-18(7-9-19)11-13-2-4-14(16)5-3-13/h7-16,21,27H,2-6,17-20,22H2,1H3,(H,38,44)(H2,39,40,45);2-5H,6-11,16H2,1H3,(H,17,20).
What are the key properties of N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide;N-[2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide?
N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide;N-[2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide has a molecular weight of 928.07 g/mol, XLogP of 6.67, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide;N-[2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 162621512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).