tert-butyl N-[2-[[3-(3-indol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate

C30H28F3N3O4 — CID 118586678

IUPACtert-butyl N-[2-[[3-(3-indol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-n3ccc4ccccc43)c2)cc1C(F)(F)F
InChIInChI=1S/C30H28F3N3O4/c1-18-14-23(35-28(39)40-29(2,3)4)24(16-22(18)30(31,32)33)34-27(38)17-26(37)20-9-7-10-21(15-20)36-13-12-19-8-5-6-11-25(19)36/h5-16H,17H2,1-4H3,(H,34,38)(H,35,39)
InChIKeyPSVFEPWFTBGWRC-UHFFFAOYSA-N
MW551.57 g/mol
LogP7.52
Rot. Bonds6

About tert-butyl N-[2-[[3-(3-indol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-[[3-(3-indol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 118586678) has the molecular formula C30H28F3N3O4 and a molecular weight of 551.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(3-indol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-(3-indol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate
PubChem CID118586678
Molecular FormulaC30H28F3N3O4
Molecular Weight551.57 g/mol
Exact Mass551.20
IUPAC Nametert-butyl N-[2-[[3-(3-indol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-n3ccc4ccccc43)c2)cc1C(F)(F)F
InChIInChI=1S/C30H28F3N3O4/c1-18-14-23(35-28(39)40-29(2,3)4)24(16-22(18)30(31,32)33)34-27(38)17-26(37)20-9-7-10-21(15-20)36-13-12-19-8-5-6-11-25(19)36/h5-16H,17H2,1-4H3,(H,34,38)(H,35,39)
InChIKeyPSVFEPWFTBGWRC-UHFFFAOYSA-N
XLogP7.52
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.57
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[3-(3-methoxyphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate
CID 144977386
tert-butyl N-[5-methyl-2-[[3-oxo-3-(3-pyridin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589339
tert-butyl N-[2-[[3-[3-(2-ethyl-6-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate
CID 86589413
tert-butyl N-[5-(dimethylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86586917
[5-methyl-2-[[3-oxo-3-(3-pyrazol-1-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 18548843
tert-butyl N-[2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]carbamate
CID 86589507
[5-methyl-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 18548833
[5-methyl-2-[[3-oxo-3-(3-phenoxyphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 118577328
tert-butyl N-[2-[[3-[3-(2,4-dimethylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate
CID 86588044
tert-butyl N-[5-chloro-2-[[3-[3-(2,5-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589313
[2-[[3-(3-bromophenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid
CID 118577277
tert-butyl N-[2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-propoxy-4-(trifluoromethyl)phenyl]carbamate
CID 86589383

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(3-indol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-(3-indol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate (CID 118586678) is tert-butyl N-[2-[[3-(3-indol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-(3-indol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-(3-indol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-n3ccc4ccccc43)c2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[[3-(3-indol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is PSVFEPWFTBGWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O4/c1-18-14-23(35-28(39)40-29(2,3)4)24(16-22(18)30(31,32)33)34-27(38)17-26(37)20-9-7-10-21(15-20)36-13-12-19-8-5-6-11-25(19)36/h5-16H,17H2,1-4H3,(H,34,38)(H,35,39).
What are the key properties of tert-butyl N-[2-[[3-(3-indol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[2-[[3-(3-indol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 551.57 g/mol, XLogP of 7.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-(3-indol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 118586678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).