5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid

C24H26F3N5O6 — CID 67461213

IUPAC5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(C(F)(F)F)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C24H26F3N5O6/c1-2-38-23(37)32-12-10-31(11-13-32)22(36)16(8-9-19(33)34)29-21(35)17-14-18(24(25,26)27)30-20(28-17)15-6-4-3-5-7-15/h3-7,14,16H,2,8-13H2,1H3,(H,29,35)(H,33,34)
InChIKeyUEHKNHCSINPZFE-UHFFFAOYSA-N
MW537.50 g/mol
LogP2.43
Rot. Bonds8

About 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid

5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid (PubChem CID 67461213) has the molecular formula C24H26F3N5O6 and a molecular weight of 537.50 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid
PubChem CID67461213
Molecular FormulaC24H26F3N5O6
Molecular Weight537.50 g/mol
Exact Mass537.18
IUPAC Name5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(C(F)(F)F)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C24H26F3N5O6/c1-2-38-23(37)32-12-10-31(11-13-32)22(36)16(8-9-19(33)34)29-21(35)17-14-18(24(25,26)27)30-20(28-17)15-6-4-3-5-7-15/h3-7,14,16H,2,8-13H2,1H3,(H,29,35)(H,33,34)
InChIKeyUEHKNHCSINPZFE-UHFFFAOYSA-N
XLogP2.43
TPSA142.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.50
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid with MolForge

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Related Compounds

(4S)-4-[(6-tert-butyl-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67460935
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67462583
ethyl 4-[5-ethoxy-2-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67462584
4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67462494
(4S)-4-[[6-(carboxymethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67461103
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 67462276
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(ethylsulfonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 69258673
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[[(2S)-2-hydroxypropyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67459274
(4S)-4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;trifluoromethanesulfonic acid
CID 87408633
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 67462328
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67459372
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 12001845

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid (CID 67461213) is 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(C(F)(F)F)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid?
The InChIKey is UEHKNHCSINPZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O6/c1-2-38-23(37)32-12-10-31(11-13-32)22(36)16(8-9-19(33)34)29-21(35)17-14-18(24(25,26)27)30-20(28-17)15-6-4-3-5-7-15/h3-7,14,16H,2,8-13H2,1H3,(H,29,35)(H,33,34).
What are the key properties of 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid?
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid has a molecular weight of 537.50 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 67461213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).