2-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

C23H26F3N5O7 — CID 66661457

IUPAC2-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(C(=O)N2CCN(Cc3nc(C(=O)O)co3)CC2)cc1)NC1CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N5O5.C2HF3O2/c27-19(14-4-6-16(7-5-14)23-21(30)22-15-2-1-3-15)26-10-8-25(9-11-26)12-18-24-17(13-31-18)20(28)29;3-2(4,5)1(6)7/h4-7,13,15H,1-3,8-12H2,(H,28,29)(H2,22,23,30);(H,6,7)
InChIKeyIWQHUUCQZWAXJV-UHFFFAOYSA-N
MW541.48 g/mol
LogP2.64
Rot. Bonds6

About 2-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

2-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 66661457) has the molecular formula C23H26F3N5O7 and a molecular weight of 541.48 g/mol. Its IUPAC name is 2-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID66661457
Molecular FormulaC23H26F3N5O7
Molecular Weight541.48 g/mol
Exact Mass541.18
IUPAC Name2-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(C(=O)N2CCN(Cc3nc(C(=O)O)co3)CC2)cc1)NC1CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N5O5.C2HF3O2/c27-19(14-4-6-16(7-5-14)23-21(30)22-15-2-1-3-15)26-10-8-25(9-11-26)12-18-24-17(13-31-18)20(28)29;3-2(4,5)1(6)7/h4-7,13,15H,1-3,8-12H2,(H,28,29)(H2,22,23,30);(H,6,7)
InChIKeyIWQHUUCQZWAXJV-UHFFFAOYSA-N
XLogP2.64
TPSA165.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.48
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-cyclobutyl-2-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 66661222
methyl 5-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1H-pyrrole-3-carboxylate
CID 141256673
4-(cyclooctylcarbamoylamino)benzoic acid
CID 61181422
2-(piperidin-1-ylmethyl)-1,3-oxazole-4-carboxylic acid
CID 68621530
2-[4-[4-(cyclopropylcarbamoylamino)benzoyl]piperazin-1-yl]-N-ethylacetamide
CID 55829505
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 178131740
N-cyclopentyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 29028952
4-[4-(cyclohexylcarbamoylamino)piperidine-1-carbonyl]benzoic acid
CID 119182459
2-(aminomethyl)-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 154577366
N-cyclohexyl-2-[[4-[(2S)-2-hydroxy-3-methylbutyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986253
1-[1-(4-aminosulfanylbenzoyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 145475102
4-(4-acetamidobenzoyl)-N-cyclohexylpiperazine-1-carboxamide
CID 110812233

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 66661457) is 2-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(C(=O)N2CCN(Cc3nc(C(=O)O)co3)CC2)cc1)NC1CCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IWQHUUCQZWAXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5.C2HF3O2/c27-19(14-4-6-16(7-5-14)23-21(30)22-15-2-1-3-15)26-10-8-25(9-11-26)12-18-24-17(13-31-18)20(28)29;3-2(4,5)1(6)7/h4-7,13,15H,1-3,8-12H2,(H,28,29)(H2,22,23,30);(H,6,7).
What are the key properties of 2-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
2-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 541.48 g/mol, XLogP of 2.64, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66661457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).