tert-butyl 2-[[3-(4-fluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]amino]acetate

C26H28FN3O3 — CID 67496892

IUPACtert-butyl 2-[[3-(4-fluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(Cc1ccc(F)cc1)C(=O)Nc1cccc(-c2ccncc2)c1
InChIInChI=1S/C26H28FN3O3/c1-26(2,3)33-24(31)17-29-23(15-18-7-9-21(27)10-8-18)25(32)30-22-6-4-5-20(16-22)19-11-13-28-14-12-19/h4-14,16,23,29H,15,17H2,1-3H3,(H,30,32)
InChIKeyCXKXPGCPCMOGSA-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.37
Rot. Bonds8

About tert-butyl 2-[[3-(4-fluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]amino]acetate

tert-butyl 2-[[3-(4-fluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]amino]acetate (PubChem CID 67496892) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is tert-butyl 2-[[3-(4-fluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(4-fluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]amino]acetate
PubChem CID67496892
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Nametert-butyl 2-[[3-(4-fluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(Cc1ccc(F)cc1)C(=O)Nc1cccc(-c2ccncc2)c1
InChIInChI=1S/C26H28FN3O3/c1-26(2,3)33-24(31)17-29-23(15-18-7-9-21(27)10-8-18)25(32)30-22-6-4-5-20(16-22)19-11-13-28-14-12-19/h4-14,16,23,29H,15,17H2,1-3H3,(H,30,32)
InChIKeyCXKXPGCPCMOGSA-UHFFFAOYSA-N
XLogP4.37
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[[3-(4-fluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]amino]acetate 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

tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate
CID 71490875
[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamic acid
CID 67497141
ethyl 2-[[1-oxo-3-phenyl-1-(3-pyrimidin-5-ylanilino)propan-2-yl]amino]acetate;hydrochloride
CID 67497534
tert-butyl carbamate;2-(4-fluorophenyl)-N-(4-pyridin-4-ylphenyl)acetamide
CID 174568523
3-[[3-(4-fluorophenyl)-2-methylpropanoyl]amino]benzoic acid
CID 141007903
tert-butyl N-[3-[4-(aminomethyl)phenyl]phenyl]carbamate
CID 59206790
methyl 2-[[1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride
CID 118105411
(2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
CID 118172990
tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate
CID 42637928
[(2S)-3-(4-fluorophenyl)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]carbamic acid
CID 67496659
tert-butyl N-[(2S)-1-(3-bromoanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31775263
2-[[(2S)-3-oxo-1-phenyl-4-(3-pyridin-4-ylphenyl)butan-2-yl]amino]acetic acid
CID 159573028

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(4-fluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[[3-(4-fluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]amino]acetate (CID 67496892) is tert-butyl 2-[[3-(4-fluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[3-(4-fluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[3-(4-fluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]amino]acetate is CC(C)(C)OC(=O)CNC(Cc1ccc(F)cc1)C(=O)Nc1cccc(-c2ccncc2)c1.
What is the InChIKey of tert-butyl 2-[[3-(4-fluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]amino]acetate?
The InChIKey is CXKXPGCPCMOGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-26(2,3)33-24(31)17-29-23(15-18-7-9-21(27)10-8-18)25(32)30-22-6-4-5-20(16-22)19-11-13-28-14-12-19/h4-14,16,23,29H,15,17H2,1-3H3,(H,30,32).
What are the key properties of tert-butyl 2-[[3-(4-fluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]amino]acetate?
tert-butyl 2-[[3-(4-fluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]amino]acetate has a molecular weight of 449.53 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(4-fluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]amino]acetate is sourced from PubChem (CID 67496892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).