tert-butyl N-[5-methyl-2-[[3-oxo-3-(3-pyridin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate

C27H26F3N3O4 — CID 86589339

IUPACtert-butyl N-[5-methyl-2-[[3-oxo-3-(3-pyridin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-c3cccnc3)c2)cc1C(F)(F)F
InChIInChI=1S/C27H26F3N3O4/c1-16-11-21(33-25(36)37-26(2,3)4)22(13-20(16)27(28,29)30)32-24(35)14-23(34)18-8-5-7-17(12-18)19-9-6-10-31-15-19/h5-13,15H,14H2,1-4H3,(H,32,35)(H,33,36)
InChIKeyWHWTYLKRJTZJQY-UHFFFAOYSA-N
MW513.52 g/mol
LogP6.63
Rot. Bonds6

About tert-butyl N-[5-methyl-2-[[3-oxo-3-(3-pyridin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[5-methyl-2-[[3-oxo-3-(3-pyridin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 86589339) has the molecular formula C27H26F3N3O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is tert-butyl N-[5-methyl-2-[[3-oxo-3-(3-pyridin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-methyl-2-[[3-oxo-3-(3-pyridin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
PubChem CID86589339
Molecular FormulaC27H26F3N3O4
Molecular Weight513.52 g/mol
Exact Mass513.19
IUPAC Nametert-butyl N-[5-methyl-2-[[3-oxo-3-(3-pyridin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-c3cccnc3)c2)cc1C(F)(F)F
InChIInChI=1S/C27H26F3N3O4/c1-16-11-21(33-25(36)37-26(2,3)4)22(13-20(16)27(28,29)30)32-24(35)14-23(34)18-8-5-7-17(12-18)19-9-6-10-31-15-19/h5-13,15H,14H2,1-4H3,(H,32,35)(H,33,36)
InChIKeyWHWTYLKRJTZJQY-UHFFFAOYSA-N
XLogP6.63
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 56.63
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-(2-ethyl-6-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate
CID 86589413
tert-butyl N-[2-[[3-(3-methoxyphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate
CID 144977386
tert-butyl N-[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589449
tert-butyl N-[5-chloro-2-[[3-[3-(2,5-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589313
tert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-yl-4-pyridinyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589463
tert-butyl N-[5-ethoxy-2-[[3-[3-(6-ethyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589356
tert-butyl N-[2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-propoxy-4-(trifluoromethyl)phenyl]carbamate
CID 86589383
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
tert-butyl N-[4-fluoro-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamate
CID 86589224
tert-butyl N-[2-[[3-(3-indol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate
CID 118586678
tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethoxy)phenyl]carbamate
CID 86589352
tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)-4-(trifluoromethyl)phenyl]carbamate
CID 86589425

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-methyl-2-[[3-oxo-3-(3-pyridin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[5-methyl-2-[[3-oxo-3-(3-pyridin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate (CID 86589339) is tert-butyl N-[5-methyl-2-[[3-oxo-3-(3-pyridin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-methyl-2-[[3-oxo-3-(3-pyridin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-methyl-2-[[3-oxo-3-(3-pyridin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-c3cccnc3)c2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[5-methyl-2-[[3-oxo-3-(3-pyridin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is WHWTYLKRJTZJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O4/c1-16-11-21(33-25(36)37-26(2,3)4)22(13-20(16)27(28,29)30)32-24(35)14-23(34)18-8-5-7-17(12-18)19-9-6-10-31-15-19/h5-13,15H,14H2,1-4H3,(H,32,35)(H,33,36).
What are the key properties of tert-butyl N-[5-methyl-2-[[3-oxo-3-(3-pyridin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[5-methyl-2-[[3-oxo-3-(3-pyridin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 513.52 g/mol, XLogP of 6.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-methyl-2-[[3-oxo-3-(3-pyridin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 86589339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).