tert-butyl 4-[[(2R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]propanoyl]amino]benzoate

C26H24ClF3N2O4 — CID 125499721

IUPACtert-butyl 4-[[(2R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]propanoyl]amino]benzoate
SMILESC[C@H](C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1)n1ccc(-c2cc(Cl)ccc2C(F)(F)F)cc1=O
InChIInChI=1S/C26H24ClF3N2O4/c1-15(23(34)31-19-8-5-16(6-9-19)24(35)36-25(2,3)4)32-12-11-17(13-22(32)33)20-14-18(27)7-10-21(20)26(28,29)30/h5-15H,1-4H3,(H,31,34)/t15-/m1/s1
InChIKeyGXZPTPGOSIEATL-OAHLLOKOSA-N
MW520.94 g/mol
LogP6.34
Rot. Bonds5

About tert-butyl 4-[[(2R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]propanoyl]amino]benzoate

tert-butyl 4-[[(2R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]propanoyl]amino]benzoate (PubChem CID 125499721) has the molecular formula C26H24ClF3N2O4 and a molecular weight of 520.94 g/mol. Its IUPAC name is tert-butyl 4-[[(2R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]propanoyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(2R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]propanoyl]amino]benzoate
PubChem CID125499721
Molecular FormulaC26H24ClF3N2O4
Molecular Weight520.94 g/mol
Exact Mass520.14
IUPAC Nametert-butyl 4-[[(2R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]propanoyl]amino]benzoate
SMILESC[C@H](C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1)n1ccc(-c2cc(Cl)ccc2C(F)(F)F)cc1=O
InChIInChI=1S/C26H24ClF3N2O4/c1-15(23(34)31-19-8-5-16(6-9-19)24(35)36-25(2,3)4)32-12-11-17(13-22(32)33)20-14-18(27)7-10-21(20)26(28,29)30/h5-15H,1-4H3,(H,31,34)/t15-/m1/s1
InChIKeyGXZPTPGOSIEATL-OAHLLOKOSA-N
XLogP6.34
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.94
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[(2R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]propanoyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-[4-(5-chloro-2-nitrophenyl)-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]benzoate
CID 141417595
tert-butyl 4-[[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]benzoate
CID 168875319
tert-butyl 4-[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate
CID 118877957
tert-butyl 4-[2-(2-oxopyrrolidin-1-yl)propanoylamino]benzoate
CID 67128323
tert-butyl 3-amino-4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoate
CID 86300784
6-[2-[4-(5-chloro-2-cyanophenyl)-2-oxo-1-pyridinyl]propanoylamino]-2-methyl-3-oxoindazole-1-carboxylic acid
CID 118877858
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
CID 25179118
methyl 4-[[2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate
CID 126651385
(2R)-2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoic acid
CID 125499750
tert-butyl 4-[3-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate
CID 148781191
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethyl)-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate
CID 146782348
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(6-oxopyridazin-1-yl)propanamide
CID 121079689

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]propanoyl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[(2R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]propanoyl]amino]benzoate (CID 125499721) is tert-butyl 4-[[(2R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]propanoyl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[(2R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]propanoyl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[(2R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]propanoyl]amino]benzoate is C[C@H](C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1)n1ccc(-c2cc(Cl)ccc2C(F)(F)F)cc1=O.
What is the InChIKey of tert-butyl 4-[[(2R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]propanoyl]amino]benzoate?
The InChIKey is GXZPTPGOSIEATL-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H24ClF3N2O4/c1-15(23(34)31-19-8-5-16(6-9-19)24(35)36-25(2,3)4)32-12-11-17(13-22(32)33)20-14-18(27)7-10-21(20)26(28,29)30/h5-15H,1-4H3,(H,31,34)/t15-/m1/s1.
What are the key properties of tert-butyl 4-[[(2R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]propanoyl]amino]benzoate?
tert-butyl 4-[[(2R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]propanoyl]amino]benzoate has a molecular weight of 520.94 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]propanoyl]amino]benzoate is sourced from PubChem (CID 125499721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).