3-(2-aminopropanoylamino)propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate

C24H23ClF3N5O3 — CID 71051049

IUPAC3-(2-aminopropanoylamino)propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCC(N)C(=O)NCCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C24H23ClF3N5O3/c1-15(29)21(34)30-11-3-13-36-23(35)33(19-8-6-17(7-9-19)24(26,27)28)22-31-12-10-20(32-22)16-4-2-5-18(25)14-16/h2,4-10,12,14-15H,3,11,13,29H2,1H3,(H,30,34)
InChIKeyUEWOWGKLMNWXMP-UHFFFAOYSA-N
MW521.93 g/mol
LogP4.94
Rot. Bonds8

About 3-(2-aminopropanoylamino)propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate

3-(2-aminopropanoylamino)propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate (PubChem CID 71051049) has the molecular formula C24H23ClF3N5O3 and a molecular weight of 521.93 g/mol. Its IUPAC name is 3-(2-aminopropanoylamino)propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name3-(2-aminopropanoylamino)propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
PubChem CID71051049
Molecular FormulaC24H23ClF3N5O3
Molecular Weight521.93 g/mol
Exact Mass521.14
IUPAC Name3-(2-aminopropanoylamino)propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCC(N)C(=O)NCCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C24H23ClF3N5O3/c1-15(29)21(34)30-11-3-13-36-23(35)33(19-8-6-17(7-9-19)24(26,27)28)22-31-12-10-20(32-22)16-4-2-5-18(25)14-16/h2,4-10,12,14-15H,3,11,13,29H2,1H3,(H,30,34)
InChIKeyUEWOWGKLMNWXMP-UHFFFAOYSA-N
XLogP4.94
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.93
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-aminoethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 71051144
2-(4-methylpiperazin-1-yl)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 71051085
N-[4-(3-chlorophenyl)pyrimidin-2-yl]-2-(2-methoxyethoxy)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 71051052
N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 71051089
4-[[4-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-4-oxobutanoyl]amino]-5-methylperoxypentanoic acid
CID 89226153
2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]oxyethyl-trimethylazanium iodide
CID 162457284
(2R)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 119296655
2-amino-N-[2-(3-chlorophenoxy)ethyl]propanamide;hydrochloride
CID 119295698
(2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 119296638
(2R)-2-amino-N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide
CID 119326200
2-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]propanamide
CID 119900842
N-[2-(3-chlorophenoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55717207

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropanoylamino)propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of 3-(2-aminopropanoylamino)propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate (CID 71051049) is 3-(2-aminopropanoylamino)propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for 3-(2-aminopropanoylamino)propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for 3-(2-aminopropanoylamino)propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate is CC(N)C(=O)NCCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 3-(2-aminopropanoylamino)propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is UEWOWGKLMNWXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O3/c1-15(29)21(34)30-11-3-13-36-23(35)33(19-8-6-17(7-9-19)24(26,27)28)22-31-12-10-20(32-22)16-4-2-5-18(25)14-16/h2,4-10,12,14-15H,3,11,13,29H2,1H3,(H,30,34).
What are the key properties of 3-(2-aminopropanoylamino)propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
3-(2-aminopropanoylamino)propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 521.93 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopropanoylamino)propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 71051049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).