5-(4-acetylpiperazin-1-yl)-N-[4-[4-[3-[4-[5-(4-acetylpiperazin-1-yl)pentanoylamino]phenyl]-4-(trifluoromethyl)phenyl]-2-propan-2-yloxyphenyl]phenyl]pentanamide

C50H61F3N6O5 — CID 143167391

IUPAC5-(4-acetylpiperazin-1-yl)-N-[4-[4-[3-[4-[5-(4-acetylpiperazin-1-yl)pentanoylamino]phenyl]-4-(trifluoromethyl)phenyl]-2-propan-2-yloxyphenyl]phenyl]pentanamide
SMILESCC(=O)N1CCN(CCCCC(=O)Nc2ccc(-c3ccc(-c4ccc(C(F)(F)F)c(-c5ccc(NC(=O)CCCCN6CCN(C(C)=O)CC6)cc5)c4)cc3OC(C)C)cc2)CC1
InChIInChI=1S/C50H61F3N6O5/c1-35(2)64-47-34-41(15-21-44(47)38-11-17-42(18-12-38)54-48(62)9-5-7-23-56-25-29-58(30-26-56)36(3)60)40-16-22-46(50(51,52)53)45(33-40)39-13-19-43(20-14-39)55-49(63)10-6-8-24-57-27-31-59(32-28-57)37(4)61/h11-22,33-35H,5-10,23-32H2,1-4H3,(H,54,62)(H,55,63)
InChIKeyKCDPGFSLOXPPTJ-UHFFFAOYSA-N
MW883.07 g/mol
LogP9.04
Rot. Bonds17

About 5-(4-acetylpiperazin-1-yl)-N-[4-[4-[3-[4-[5-(4-acetylpiperazin-1-yl)pentanoylamino]phenyl]-4-(trifluoromethyl)phenyl]-2-propan-2-yloxyphenyl]phenyl]pentanamide

5-(4-acetylpiperazin-1-yl)-N-[4-[4-[3-[4-[5-(4-acetylpiperazin-1-yl)pentanoylamino]phenyl]-4-(trifluoromethyl)phenyl]-2-propan-2-yloxyphenyl]phenyl]pentanamide (PubChem CID 143167391) has the molecular formula C50H61F3N6O5 and a molecular weight of 883.07 g/mol. Its IUPAC name is 5-(4-acetylpiperazin-1-yl)-N-[4-[4-[3-[4-[5-(4-acetylpiperazin-1-yl)pentanoylamino]phenyl]-4-(trifluoromethyl)phenyl]-2-propan-2-yloxyphenyl]phenyl]pentanamide.

Molecular Properties

Compound Name5-(4-acetylpiperazin-1-yl)-N-[4-[4-[3-[4-[5-(4-acetylpiperazin-1-yl)pentanoylamino]phenyl]-4-(trifluoromethyl)phenyl]-2-propan-2-yloxyphenyl]phenyl]pentanamide
PubChem CID143167391
Molecular FormulaC50H61F3N6O5
Molecular Weight883.07 g/mol
Exact Mass882.47
IUPAC Name5-(4-acetylpiperazin-1-yl)-N-[4-[4-[3-[4-[5-(4-acetylpiperazin-1-yl)pentanoylamino]phenyl]-4-(trifluoromethyl)phenyl]-2-propan-2-yloxyphenyl]phenyl]pentanamide
SMILESCC(=O)N1CCN(CCCCC(=O)Nc2ccc(-c3ccc(-c4ccc(C(F)(F)F)c(-c5ccc(NC(=O)CCCCN6CCN(C(C)=O)CC6)cc5)c4)cc3OC(C)C)cc2)CC1
InChIInChI=1S/C50H61F3N6O5/c1-35(2)64-47-34-41(15-21-44(47)38-11-17-42(18-12-38)54-48(62)9-5-7-23-56-25-29-58(30-26-56)36(3)60)40-16-22-46(50(51,52)53)45(33-40)39-13-19-43(20-14-39)55-49(63)10-6-8-24-57-27-31-59(32-28-57)37(4)61/h11-22,33-35H,5-10,23-32H2,1-4H3,(H,54,62)(H,55,63)
InChIKeyKCDPGFSLOXPPTJ-UHFFFAOYSA-N
XLogP9.04
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.07
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(4-acetylpiperazin-1-yl)-N-[4-[4-[3-[4-[5-(4-acetylpiperazin-1-yl)pentanoylamino]phenyl]-4-(trifluoromethyl)phenyl]-2-propan-2-yloxyphenyl]phenyl]pentanamide with MolForge

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Related Compounds

CID 44527174
CID 44527174
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 134147438
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-propanoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 134132136
N-[3-(1-benzoylpiperidin-4-yl)oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 134143434
4-methoxy-3-(3-methoxyphenyl)-N-[4-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]benzamide
CID 145949734
4-tert-butyl-N-[4-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]benzamide
CID 145953692
N-[3-[2-fluoro-3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide
CID 164514779
N-[3-[2-fluoro-3-[3-fluoro-5-methoxy-4-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide
CID 164514780
N-[4-methyl-3-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 134131942
N-[3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 134149069
[2-(3-Methylbut-2-enyl)-4-[[4-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]carbamoyl]phenyl] acetate
CID 145950073
4-tert-butyl-N-[4-[2-(3-fluorophenyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide
CID 145951430

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylpiperazin-1-yl)-N-[4-[4-[3-[4-[5-(4-acetylpiperazin-1-yl)pentanoylamino]phenyl]-4-(trifluoromethyl)phenyl]-2-propan-2-yloxyphenyl]phenyl]pentanamide?
The IUPAC name of 5-(4-acetylpiperazin-1-yl)-N-[4-[4-[3-[4-[5-(4-acetylpiperazin-1-yl)pentanoylamino]phenyl]-4-(trifluoromethyl)phenyl]-2-propan-2-yloxyphenyl]phenyl]pentanamide (CID 143167391) is 5-(4-acetylpiperazin-1-yl)-N-[4-[4-[3-[4-[5-(4-acetylpiperazin-1-yl)pentanoylamino]phenyl]-4-(trifluoromethyl)phenyl]-2-propan-2-yloxyphenyl]phenyl]pentanamide.
What is the SMILES notation for 5-(4-acetylpiperazin-1-yl)-N-[4-[4-[3-[4-[5-(4-acetylpiperazin-1-yl)pentanoylamino]phenyl]-4-(trifluoromethyl)phenyl]-2-propan-2-yloxyphenyl]phenyl]pentanamide?
The canonical SMILES for 5-(4-acetylpiperazin-1-yl)-N-[4-[4-[3-[4-[5-(4-acetylpiperazin-1-yl)pentanoylamino]phenyl]-4-(trifluoromethyl)phenyl]-2-propan-2-yloxyphenyl]phenyl]pentanamide is CC(=O)N1CCN(CCCCC(=O)Nc2ccc(-c3ccc(-c4ccc(C(F)(F)F)c(-c5ccc(NC(=O)CCCCN6CCN(C(C)=O)CC6)cc5)c4)cc3OC(C)C)cc2)CC1.
What is the InChIKey of 5-(4-acetylpiperazin-1-yl)-N-[4-[4-[3-[4-[5-(4-acetylpiperazin-1-yl)pentanoylamino]phenyl]-4-(trifluoromethyl)phenyl]-2-propan-2-yloxyphenyl]phenyl]pentanamide?
The InChIKey is KCDPGFSLOXPPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H61F3N6O5/c1-35(2)64-47-34-41(15-21-44(47)38-11-17-42(18-12-38)54-48(62)9-5-7-23-56-25-29-58(30-26-56)36(3)60)40-16-22-46(50(51,52)53)45(33-40)39-13-19-43(20-14-39)55-49(63)10-6-8-24-57-27-31-59(32-28-57)37(4)61/h11-22,33-35H,5-10,23-32H2,1-4H3,(H,54,62)(H,55,63).
What are the key properties of 5-(4-acetylpiperazin-1-yl)-N-[4-[4-[3-[4-[5-(4-acetylpiperazin-1-yl)pentanoylamino]phenyl]-4-(trifluoromethyl)phenyl]-2-propan-2-yloxyphenyl]phenyl]pentanamide?
5-(4-acetylpiperazin-1-yl)-N-[4-[4-[3-[4-[5-(4-acetylpiperazin-1-yl)pentanoylamino]phenyl]-4-(trifluoromethyl)phenyl]-2-propan-2-yloxyphenyl]phenyl]pentanamide has a molecular weight of 883.07 g/mol, XLogP of 9.04, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylpiperazin-1-yl)-N-[4-[4-[3-[4-[5-(4-acetylpiperazin-1-yl)pentanoylamino]phenyl]-4-(trifluoromethyl)phenyl]-2-propan-2-yloxyphenyl]phenyl]pentanamide is sourced from PubChem (CID 143167391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).