2-[(2-amino-3-hydroxybutanoyl)amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate

C24H23ClF3N5O4 — CID 71047788

IUPAC2-[(2-amino-3-hydroxybutanoyl)amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCC(O)C(N)C(=O)NCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C24H23ClF3N5O4/c1-14(34)20(29)21(35)30-11-12-37-23(36)33(18-7-5-16(6-8-18)24(26,27)28)22-31-10-9-19(32-22)15-3-2-4-17(25)13-15/h2-10,13-14,20,34H,11-12,29H2,1H3,(H,30,35)
InChIKeyOGTRPWGMWOAFSM-UHFFFAOYSA-N
MW537.93 g/mol
LogP3.91
Rot. Bonds8

About 2-[(2-amino-3-hydroxybutanoyl)amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate

2-[(2-amino-3-hydroxybutanoyl)amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate (PubChem CID 71047788) has the molecular formula C24H23ClF3N5O4 and a molecular weight of 537.93 g/mol. Its IUPAC name is 2-[(2-amino-3-hydroxybutanoyl)amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name2-[(2-amino-3-hydroxybutanoyl)amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
PubChem CID71047788
Molecular FormulaC24H23ClF3N5O4
Molecular Weight537.93 g/mol
Exact Mass537.14
IUPAC Name2-[(2-amino-3-hydroxybutanoyl)amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCC(O)C(N)C(=O)NCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C24H23ClF3N5O4/c1-14(34)20(29)21(35)30-11-12-37-23(36)33(18-7-5-16(6-8-18)24(26,27)28)22-31-10-9-19(32-22)15-3-2-4-17(25)13-15/h2-10,13-14,20,34H,11-12,29H2,1H3,(H,30,35)
InChIKeyOGTRPWGMWOAFSM-UHFFFAOYSA-N
XLogP3.91
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.93
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2-amino-3-hydroxybutanoyl)amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-3-hydroxy-2-(pyrimidin-2-ylamino)propanamide
CID 89711418
(2S,3R)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-hydroxybutanamide
CID 118711051
(S)-N-((R)-1-(2-chlorophenyl)-2-(3,3-difluorocyclobutylamino)-2-oxoethyl)-N-(3-fluorophenyl)-2-oxo-3-(pyrimidin-2-yl)oxazolidine-4-carboxamide
CID 86690596
(4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-3-pyrimidin-2-yl-1,3-oxazolidine-4-carboxamide
CID 89699725
(4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-3-pyrimidin-2-yl-1,3-oxazolidine-4-carboxamide
CID 89699850
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-[[7-(3-chloropyridin-2-yl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-(2-methoxyethyl)propanamide
CID 11341857
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-hydroxybutanoyl)amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of 2-[(2-amino-3-hydroxybutanoyl)amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate (CID 71047788) is 2-[(2-amino-3-hydroxybutanoyl)amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for 2-[(2-amino-3-hydroxybutanoyl)amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for 2-[(2-amino-3-hydroxybutanoyl)amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate is CC(O)C(N)C(=O)NCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[(2-amino-3-hydroxybutanoyl)amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is OGTRPWGMWOAFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O4/c1-14(34)20(29)21(35)30-11-12-37-23(36)33(18-7-5-16(6-8-18)24(26,27)28)22-31-10-9-19(32-22)15-3-2-4-17(25)13-15/h2-10,13-14,20,34H,11-12,29H2,1H3,(H,30,35).
What are the key properties of 2-[(2-amino-3-hydroxybutanoyl)amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
2-[(2-amino-3-hydroxybutanoyl)amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 537.93 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-hydroxybutanoyl)amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 71047788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).