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

C24H22ClF3N4O4 — CID 59841813

IUPAC3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate
SMILESCC(N)C(=O)OCCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C24H22ClF3N4O4/c1-15(29)21(33)35-12-3-13-36-23(34)32(19-8-6-17(7-9-19)24(26,27)28)22-30-11-10-20(31-22)16-4-2-5-18(25)14-16/h2,4-11,14-15H,3,12-13,29H2,1H3
InChIKeyNKUNPXHFKLUNAC-UHFFFAOYSA-N
MW522.91 g/mol
LogP5.37
Rot. Bonds8

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

3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate (PubChem CID 59841813) has the molecular formula C24H22ClF3N4O4 and a molecular weight of 522.91 g/mol. Its IUPAC name is 3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate.

Molecular Properties

Compound Name3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate
PubChem CID59841813
Molecular FormulaC24H22ClF3N4O4
Molecular Weight522.91 g/mol
Exact Mass522.13
IUPAC Name3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate
SMILESCC(N)C(=O)OCCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C24H22ClF3N4O4/c1-15(29)21(33)35-12-3-13-36-23(34)32(19-8-6-17(7-9-19)24(26,27)28)22-30-11-10-20(31-22)16-4-2-5-18(25)14-16/h2,4-11,14-15H,3,12-13,29H2,1H3
InChIKeyNKUNPXHFKLUNAC-UHFFFAOYSA-N
XLogP5.37
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.91
LogP ≤ 55.37
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
ethyl 2-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4,5-dihydro-1H-imidazole-5-carboxylate
CID 57798117
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 (2S)-2-aminopropanoate
CID 59841817
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate?
The IUPAC name of 3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate (CID 59841813) is 3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate.
What is the SMILES notation for 3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate?
The canonical SMILES for 3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate is CC(N)C(=O)OCCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate?
The InChIKey is NKUNPXHFKLUNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O4/c1-15(29)21(33)35-12-3-13-36-23(34)32(19-8-6-17(7-9-19)24(26,27)28)22-30-11-10-20(31-22)16-4-2-5-18(25)14-16/h2,4-11,14-15H,3,12-13,29H2,1H3.
What are the key properties of 3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate?
3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate has a molecular weight of 522.91 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate is sourced from PubChem (CID 59841813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).