2-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxyethyl (2S)-2-aminopropanoate

C23H20ClF3N4O4 — CID 59841817

IUPAC2-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxyethyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H20ClF3N4O4/c1-14(28)20(32)34-11-12-35-22(33)31(18-7-5-16(6-8-18)23(25,26)27)21-29-10-9-19(30-21)15-3-2-4-17(24)13-15/h2-10,13-14H,11-12,28H2,1H3/t14-/m0/s1
InChIKeyPNLPJGYBJGXGBO-AWEZNQCLSA-N
MW508.88 g/mol
LogP4.98
Rot. Bonds7

About 2-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxyethyl (2S)-2-aminopropanoate

2-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxyethyl (2S)-2-aminopropanoate (PubChem CID 59841817) has the molecular formula C23H20ClF3N4O4 and a molecular weight of 508.88 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxyethyl (2S)-2-aminopropanoate.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxyethyl (2S)-2-aminopropanoate
PubChem CID59841817
Molecular FormulaC23H20ClF3N4O4
Molecular Weight508.88 g/mol
Exact Mass508.11
IUPAC Name2-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxyethyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H20ClF3N4O4/c1-14(28)20(32)34-11-12-35-22(33)31(18-7-5-16(6-8-18)23(25,26)27)21-29-10-9-19(30-21)15-3-2-4-17(24)13-15/h2-10,13-14H,11-12,28H2,1H3/t14-/m0/s1
InChIKeyPNLPJGYBJGXGBO-AWEZNQCLSA-N
XLogP4.98
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.88
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-(4-chlorophenyl)-N-(4-pyrimidin-4-ylphenyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 117074792
[4-(3-Chloro-phenyl)-pyrimidin-2-yl]-(4-trifluoromethyl-phenyl)-carbamic acid 2-[(2-hydroxy-ethyl)-methyl-amino]-ethyl ester
CID 9848609
3-[[(2R)-2-aminopropanoyl]amino]propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 16124548
3-[[4-(3-Chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate
CID 59841813
2-[[(2S)-2-aminopropanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 59841814
2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 59841815
(2S)-2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid
CID 59841816
2-[[4-(3-Chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxyethyl 2-aminopropanoate
CID 59841818
2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 59841819
3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl (2S)-2-aminopropanoate
CID 59841820
2-morpholin-4-ylethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 59841822
3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 68452700

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxyethyl (2S)-2-aminopropanoate?
The IUPAC name of 2-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxyethyl (2S)-2-aminopropanoate (CID 59841817) is 2-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxyethyl (2S)-2-aminopropanoate.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxyethyl (2S)-2-aminopropanoate?
The canonical SMILES for 2-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxyethyl (2S)-2-aminopropanoate is C[C@H](N)C(=O)OCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxyethyl (2S)-2-aminopropanoate?
The InChIKey is PNLPJGYBJGXGBO-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20ClF3N4O4/c1-14(28)20(32)34-11-12-35-22(33)31(18-7-5-16(6-8-18)23(25,26)27)21-29-10-9-19(30-21)15-3-2-4-17(24)13-15/h2-10,13-14H,11-12,28H2,1H3/t14-/m0/s1.
What are the key properties of 2-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxyethyl (2S)-2-aminopropanoate?
2-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxyethyl (2S)-2-aminopropanoate has a molecular weight of 508.88 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxyethyl (2S)-2-aminopropanoate is sourced from PubChem (CID 59841817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).