tert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-ylphenyl)propanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate

C27H26F3N3O5 — CID 91595501

IUPACtert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-ylphenyl)propanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(OCC(F)(F)F)ccc1NC(=O)CC(=O)c1ccccc1-c1cccnc1
InChIInChI=1S/C27H26F3N3O5/c1-26(2,3)38-25(36)33-22-13-18(37-16-27(28,29)30)10-11-21(22)32-24(35)14-23(34)20-9-5-4-8-19(20)17-7-6-12-31-15-17/h4-13,15H,14,16H2,1-3H3,(H,32,35)(H,33,36)
InChIKeyMNAHDWRMBZUVEV-UHFFFAOYSA-N
MW529.52 g/mol
LogP6.25
Rot. Bonds8

About tert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-ylphenyl)propanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate

tert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-ylphenyl)propanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate (PubChem CID 91595501) has the molecular formula C27H26F3N3O5 and a molecular weight of 529.52 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-ylphenyl)propanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-ylphenyl)propanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
PubChem CID91595501
Molecular FormulaC27H26F3N3O5
Molecular Weight529.52 g/mol
Exact Mass529.18
IUPAC Nametert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-ylphenyl)propanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(OCC(F)(F)F)ccc1NC(=O)CC(=O)c1ccccc1-c1cccnc1
InChIInChI=1S/C27H26F3N3O5/c1-26(2,3)38-25(36)33-22-13-18(37-16-27(28,29)30)10-11-21(22)32-24(35)14-23(34)20-9-5-4-8-19(20)17-7-6-12-31-15-17/h4-13,15H,14,16H2,1-3H3,(H,32,35)(H,33,36)
InChIKeyMNAHDWRMBZUVEV-UHFFFAOYSA-N
XLogP6.25
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-yl-4-pyridinyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589463
tert-butyl N-[2-[[3-[3-(5-cyclopropyl-2-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 87855350
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-amino-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 69487918
tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethoxy)phenyl]carbamate
CID 86589352
tert-butyl N-[4-(2-fluorophenyl)-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 86586819
tert-butyl N-[2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethoxy)phenyl]carbamate
CID 86589371
tert-butyl N-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 69486960
tert-butyl N-(2-amino-4-pyridin-3-ylphenyl)carbamate
CID 67289423
tert-butyl N-[4-fluoro-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamate
CID 86589224
tert-butyl N-[4-fluoro-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]carbamate
CID 56571820
tert-butyl N-(2-pyrazin-2-ylphenyl)carbamate
CID 22493234

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-ylphenyl)propanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-ylphenyl)propanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate (CID 91595501) is tert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-ylphenyl)propanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-ylphenyl)propanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-ylphenyl)propanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(OCC(F)(F)F)ccc1NC(=O)CC(=O)c1ccccc1-c1cccnc1.
What is the InChIKey of tert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-ylphenyl)propanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate?
The InChIKey is MNAHDWRMBZUVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O5/c1-26(2,3)38-25(36)33-22-13-18(37-16-27(28,29)30)10-11-21(22)32-24(35)14-23(34)20-9-5-4-8-19(20)17-7-6-12-31-15-17/h4-13,15H,14,16H2,1-3H3,(H,32,35)(H,33,36).
What are the key properties of tert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-ylphenyl)propanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate?
tert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-ylphenyl)propanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate has a molecular weight of 529.52 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-ylphenyl)propanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate is sourced from PubChem (CID 91595501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).