tert-butyl N-[(2S)-4-(2-fluoro-5-pyridin-4-ylphenyl)-3-oxo-1-phenylbutan-2-yl]carbamate;2-fluoro-5-pyridin-4-ylaniline

C37H36F2N4O3 — CID 160540412

IUPACtert-butyl N-[(2S)-4-(2-fluoro-5-pyridin-4-ylphenyl)-3-oxo-1-phenylbutan-2-yl]carbamate;2-fluoro-5-pyridin-4-ylaniline
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Cc1cc(-c2ccncc2)ccc1F.Nc1cc(-c2ccncc2)ccc1F
InChIInChI=1S/C26H27FN2O3.C11H9FN2/c1-26(2,3)32-25(31)29-23(15-18-7-5-4-6-8-18)24(30)17-21-16-20(9-10-22(21)27)19-11-13-28-14-12-19;12-10-2-1-9(7-11(10)13)8-3-5-14-6-4-8/h4-14,16,23H,15,17H2,1-3H3,(H,29,31);1-7H,13H2/t23-;/m0./s1
InChIKeyQWSBPKOPUBSPTP-BQAIUKQQSA-N
MW622.72 g/mol
LogP7.61
Rot. Bonds8

About tert-butyl N-[(2S)-4-(2-fluoro-5-pyridin-4-ylphenyl)-3-oxo-1-phenylbutan-2-yl]carbamate;2-fluoro-5-pyridin-4-ylaniline

tert-butyl N-[(2S)-4-(2-fluoro-5-pyridin-4-ylphenyl)-3-oxo-1-phenylbutan-2-yl]carbamate;2-fluoro-5-pyridin-4-ylaniline (PubChem CID 160540412) has the molecular formula C37H36F2N4O3 and a molecular weight of 622.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-(2-fluoro-5-pyridin-4-ylphenyl)-3-oxo-1-phenylbutan-2-yl]carbamate;2-fluoro-5-pyridin-4-ylaniline.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-(2-fluoro-5-pyridin-4-ylphenyl)-3-oxo-1-phenylbutan-2-yl]carbamate;2-fluoro-5-pyridin-4-ylaniline
PubChem CID160540412
Molecular FormulaC37H36F2N4O3
Molecular Weight622.72 g/mol
Exact Mass622.28
IUPAC Nametert-butyl N-[(2S)-4-(2-fluoro-5-pyridin-4-ylphenyl)-3-oxo-1-phenylbutan-2-yl]carbamate;2-fluoro-5-pyridin-4-ylaniline
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Cc1cc(-c2ccncc2)ccc1F.Nc1cc(-c2ccncc2)ccc1F
InChIInChI=1S/C26H27FN2O3.C11H9FN2/c1-26(2,3)32-25(31)29-23(15-18-7-5-4-6-8-18)24(30)17-21-16-20(9-10-22(21)27)19-11-13-28-14-12-19;12-10-2-1-9(7-11(10)13)8-3-5-14-6-4-8/h4-14,16,23H,15,17H2,1-3H3,(H,29,31);1-7H,13H2/t23-;/m0./s1
InChIKeyQWSBPKOPUBSPTP-BQAIUKQQSA-N
XLogP7.61
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate
CID 71490875
(3S)-3-amino-1-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-4-phenylbutan-2-one;tert-butyl N-[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 157307884
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
tert-butyl N-[(2S)-1-(2-butoxy-5-pyridin-4-ylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70865482
CID 101486195
CID 101486195
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate
CID 86726248
(2S)-3-[3-(4-hydroxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815456
tert-butyl N-(3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate
CID 22747896
tert-butyl N-[1-(2-fluorophenyl)-3-oxo-4-pyridin-2-ylbutan-2-yl]carbamate
CID 77156771

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-(2-fluoro-5-pyridin-4-ylphenyl)-3-oxo-1-phenylbutan-2-yl]carbamate;2-fluoro-5-pyridin-4-ylaniline?
The IUPAC name of tert-butyl N-[(2S)-4-(2-fluoro-5-pyridin-4-ylphenyl)-3-oxo-1-phenylbutan-2-yl]carbamate;2-fluoro-5-pyridin-4-ylaniline (CID 160540412) is tert-butyl N-[(2S)-4-(2-fluoro-5-pyridin-4-ylphenyl)-3-oxo-1-phenylbutan-2-yl]carbamate;2-fluoro-5-pyridin-4-ylaniline.
What is the SMILES notation for tert-butyl N-[(2S)-4-(2-fluoro-5-pyridin-4-ylphenyl)-3-oxo-1-phenylbutan-2-yl]carbamate;2-fluoro-5-pyridin-4-ylaniline?
The canonical SMILES for tert-butyl N-[(2S)-4-(2-fluoro-5-pyridin-4-ylphenyl)-3-oxo-1-phenylbutan-2-yl]carbamate;2-fluoro-5-pyridin-4-ylaniline is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Cc1cc(-c2ccncc2)ccc1F.Nc1cc(-c2ccncc2)ccc1F.
What is the InChIKey of tert-butyl N-[(2S)-4-(2-fluoro-5-pyridin-4-ylphenyl)-3-oxo-1-phenylbutan-2-yl]carbamate;2-fluoro-5-pyridin-4-ylaniline?
The InChIKey is QWSBPKOPUBSPTP-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H27FN2O3.C11H9FN2/c1-26(2,3)32-25(31)29-23(15-18-7-5-4-6-8-18)24(30)17-21-16-20(9-10-22(21)27)19-11-13-28-14-12-19;12-10-2-1-9(7-11(10)13)8-3-5-14-6-4-8/h4-14,16,23H,15,17H2,1-3H3,(H,29,31);1-7H,13H2/t23-;/m0./s1.
What are the key properties of tert-butyl N-[(2S)-4-(2-fluoro-5-pyridin-4-ylphenyl)-3-oxo-1-phenylbutan-2-yl]carbamate;2-fluoro-5-pyridin-4-ylaniline?
tert-butyl N-[(2S)-4-(2-fluoro-5-pyridin-4-ylphenyl)-3-oxo-1-phenylbutan-2-yl]carbamate;2-fluoro-5-pyridin-4-ylaniline has a molecular weight of 622.72 g/mol, XLogP of 7.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-(2-fluoro-5-pyridin-4-ylphenyl)-3-oxo-1-phenylbutan-2-yl]carbamate;2-fluoro-5-pyridin-4-ylaniline is sourced from PubChem (CID 160540412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).