tert-butyl N-[2-[[3-[3-(5-cyclopropyl-2-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate

C30H30F3N3O5 — CID 87855350

IUPACtert-butyl N-[2-[[3-[3-(5-cyclopropyl-2-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(OCC(F)(F)F)ccc1NC(=O)CC(=O)c1cccc(-c2ccc(C3CC3)cn2)c1
InChIInChI=1S/C30H30F3N3O5/c1-29(2,3)41-28(39)36-25-14-22(40-17-30(31,32)33)10-12-24(25)35-27(38)15-26(37)20-6-4-5-19(13-20)23-11-9-21(16-34-23)18-7-8-18/h4-6,9-14,16,18H,7-8,15,17H2,1-3H3,(H,35,38)(H,36,39)
InChIKeyMSXXVUXYPBYBGT-UHFFFAOYSA-N
MW569.58 g/mol
LogP7.13
Rot. Bonds9

About tert-butyl N-[2-[[3-[3-(5-cyclopropyl-2-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate

tert-butyl N-[2-[[3-[3-(5-cyclopropyl-2-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate (PubChem CID 87855350) has the molecular formula C30H30F3N3O5 and a molecular weight of 569.58 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[3-(5-cyclopropyl-2-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-[3-(5-cyclopropyl-2-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
PubChem CID87855350
Molecular FormulaC30H30F3N3O5
Molecular Weight569.58 g/mol
Exact Mass569.21
IUPAC Nametert-butyl N-[2-[[3-[3-(5-cyclopropyl-2-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(OCC(F)(F)F)ccc1NC(=O)CC(=O)c1cccc(-c2ccc(C3CC3)cn2)c1
InChIInChI=1S/C30H30F3N3O5/c1-29(2,3)41-28(39)36-25-14-22(40-17-30(31,32)33)10-12-24(25)35-27(38)15-26(37)20-6-4-5-19(13-20)23-11-9-21(16-34-23)18-7-8-18/h4-6,9-14,16,18H,7-8,15,17H2,1-3H3,(H,35,38)(H,36,39)
InChIKeyMSXXVUXYPBYBGT-UHFFFAOYSA-N
XLogP7.13
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 57.13
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[3-(5-cyclopropyl-2-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-[3-(5-cyclopropyl-2-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate (CID 87855350) is tert-butyl N-[2-[[3-[3-(5-cyclopropyl-2-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[3-(5-cyclopropyl-2-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[3-(5-cyclopropyl-2-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(OCC(F)(F)F)ccc1NC(=O)CC(=O)c1cccc(-c2ccc(C3CC3)cn2)c1.
What is the InChIKey of tert-butyl N-[2-[[3-[3-(5-cyclopropyl-2-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate?
The InChIKey is MSXXVUXYPBYBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O5/c1-29(2,3)41-28(39)36-25-14-22(40-17-30(31,32)33)10-12-24(25)35-27(38)15-26(37)20-6-4-5-19(13-20)23-11-9-21(16-34-23)18-7-8-18/h4-6,9-14,16,18H,7-8,15,17H2,1-3H3,(H,35,38)(H,36,39).
What are the key properties of tert-butyl N-[2-[[3-[3-(5-cyclopropyl-2-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate?
tert-butyl N-[2-[[3-[3-(5-cyclopropyl-2-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate has a molecular weight of 569.58 g/mol, XLogP of 7.13, 9 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-[3-(5-cyclopropyl-2-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate is sourced from PubChem (CID 87855350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).