N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C34H49FN6O10 — CID 25253386

IUPACN-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(=O)NCC1CC(c2ccc(N3CCN(C(=O)CN4CCN(C5CCCCC5)CC4)CC3)c(F)c2)=NO1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C28H41FN6O3.C6H8O7/c1-21(36)30-19-24-18-26(31-38-24)22-7-8-27(25(29)17-22)34-13-15-35(16-14-34)28(37)20-32-9-11-33(12-10-32)23-5-3-2-4-6-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,17,23-24H,2-6,9-16,18-20H2,1H3,(H,30,36);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyBROXBIRPRQYZGX-UHFFFAOYSA-N
MW720.80 g/mol
LogP0.81
Rot. Bonds12

About N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 25253386) has the molecular formula C34H49FN6O10 and a molecular weight of 720.80 g/mol. Its IUPAC name is N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID25253386
Molecular FormulaC34H49FN6O10
Molecular Weight720.80 g/mol
Exact Mass720.35
IUPAC NameN-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(=O)NCC1CC(c2ccc(N3CCN(C(=O)CN4CCN(C5CCCCC5)CC4)CC3)c(F)c2)=NO1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C28H41FN6O3.C6H8O7/c1-21(36)30-19-24-18-26(31-38-24)22-7-8-27(25(29)17-22)34-13-15-35(16-14-34)28(37)20-32-9-11-33(12-10-32)23-5-3-2-4-6-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,17,23-24H,2-6,9-16,18-20H2,1H3,(H,30,36);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyBROXBIRPRQYZGX-UHFFFAOYSA-N
XLogP0.81
TPSA212.85 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.80
LogP ≤ 50.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

N-[[3-[3-fluoro-4-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25252777
N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-hydroxy-3,7,10-trioxo-2,8,9-trioxabicyclo[3.3.2]decane-1-carboxamide
CID 141249804
N-[[3-[3-fluoro-4-[4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 141249803
N-[[3-[4-[4-[2-[bis(2-hydroxyethyl)amino]acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25253390
ethane;N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 143585924
N-[[3-[3-fluoro-4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25073808
N-[[3-[4-[4-[(E)-N'-(cyclohexylideneamino)carbamimidoyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 46200347
N-[[3-[3-fluoro-4-[4-[4-[4-(3-hydroxy-2-pyridinyl)piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25253240
N-[[3-[3-fluoro-4-[4-[(E)-N'-[(2-propan-2-ylpiperidin-1-yl)amino]carbamimidoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 141281478
N-[[3-[3-fluoro-4-[4-[[(1-methylpiperidin-4-ylidene)amino]carbamothioyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 46870935
N-[[3-[3-fluoro-4-[4-[(E)-N'-[(Z)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 135923255
N-[[3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25074114

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 25253386) is N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CC(=O)NCC1CC(c2ccc(N3CCN(C(=O)CN4CCN(C5CCCCC5)CC4)CC3)c(F)c2)=NO1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is BROXBIRPRQYZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FN6O3.C6H8O7/c1-21(36)30-19-24-18-26(31-38-24)22-7-8-27(25(29)17-22)34-13-15-35(16-14-34)28(37)20-32-9-11-33(12-10-32)23-5-3-2-4-6-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,17,23-24H,2-6,9-16,18-20H2,1H3,(H,30,36);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 720.80 g/mol, XLogP of 0.81, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 25253386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).