tert-butyl 3-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylate

C25H26F3N3O5 — CID 44540374

IUPACtert-butyl 3-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2C(=O)c3ccccc3C2C(=O)NCc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C25H26F3N3O5/c1-24(2,3)36-23(34)30-13-16(14-30)31-20(18-6-4-5-7-19(18)22(31)33)21(32)29-12-15-8-10-17(11-9-15)35-25(26,27)28/h4-11,16,20H,12-14H2,1-3H3,(H,29,32)
InChIKeyVIZAVJRLNLXOKV-UHFFFAOYSA-N
MW505.49 g/mol
LogP4.02
Rot. Bonds5

About tert-butyl 3-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylate

tert-butyl 3-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylate (PubChem CID 44540374) has the molecular formula C25H26F3N3O5 and a molecular weight of 505.49 g/mol. Its IUPAC name is tert-butyl 3-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylate
PubChem CID44540374
Molecular FormulaC25H26F3N3O5
Molecular Weight505.49 g/mol
Exact Mass505.18
IUPAC Nametert-butyl 3-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2C(=O)c3ccccc3C2C(=O)NCc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C25H26F3N3O5/c1-24(2,3)36-23(34)30-13-16(14-30)31-20(18-6-4-5-7-19(18)22(31)33)21(32)29-12-15-8-10-17(11-9-15)35-25(26,27)28/h4-11,16,20H,12-14H2,1-3H3,(H,29,32)
InChIKeyVIZAVJRLNLXOKV-UHFFFAOYSA-N
XLogP4.02
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-oxo-2-(1-pyrimidin-2-ylazetidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540465
2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540469
3-[7-methyl-3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylic acid
CID 69003960
3-oxo-2-(oxolan-3-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540657
tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate
CID 91443221
3-oxo-2-(2-pyrimidin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544853
2-[2-(2-methylpyrimidin-5-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544854
3-oxo-2-(2-pyridin-3-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544645
7-fluoro-2-(oxan-4-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540659
N-benzyl-3-[4-(hydroxymethyl)phenyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 74114465
N-[(4-hydroxyphenyl)methyl]-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxamide
CID 70943708
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylate (CID 44540374) is tert-butyl 3-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2C(=O)c3ccccc3C2C(=O)NCc2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl 3-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylate?
The InChIKey is VIZAVJRLNLXOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O5/c1-24(2,3)36-23(34)30-13-16(14-30)31-20(18-6-4-5-7-19(18)22(31)33)21(32)29-12-15-8-10-17(11-9-15)35-25(26,27)28/h4-11,16,20H,12-14H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl 3-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylate has a molecular weight of 505.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 44540374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).