3-[7-methyl-3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylic acid

C22H20F3N3O5 — CID 69003960

IUPAC3-[7-methyl-3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylic acid
SMILESCc1cccc2c1C(C(=O)NCc1ccc(OC(F)(F)F)cc1)N(C1CN(C(=O)O)C1)C2=O
InChIInChI=1S/C22H20F3N3O5/c1-12-3-2-4-16-17(12)18(28(20(16)30)14-10-27(11-14)21(31)32)19(29)26-9-13-5-7-15(8-6-13)33-22(23,24)25/h2-8,14,18H,9-11H2,1H3,(H,26,29)(H,31,32)
InChIKeyPFVKXPJOKPBSDT-UHFFFAOYSA-N
MW463.41 g/mol
LogP3.07
Rot. Bonds5

About 3-[7-methyl-3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylic acid

3-[7-methyl-3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylic acid (PubChem CID 69003960) has the molecular formula C22H20F3N3O5 and a molecular weight of 463.41 g/mol. Its IUPAC name is 3-[7-methyl-3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[7-methyl-3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylic acid
PubChem CID69003960
Molecular FormulaC22H20F3N3O5
Molecular Weight463.41 g/mol
Exact Mass463.14
IUPAC Name3-[7-methyl-3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylic acid
SMILESCc1cccc2c1C(C(=O)NCc1ccc(OC(F)(F)F)cc1)N(C1CN(C(=O)O)C1)C2=O
InChIInChI=1S/C22H20F3N3O5/c1-12-3-2-4-16-17(12)18(28(20(16)30)14-10-27(11-14)21(31)32)19(29)26-9-13-5-7-15(8-6-13)33-22(23,24)25/h2-8,14,18H,9-11H2,1H3,(H,26,29)(H,31,32)
InChIKeyPFVKXPJOKPBSDT-UHFFFAOYSA-N
XLogP3.07
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylate
CID 44540374
7-fluoro-2-(oxan-4-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540659
7-methyl-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44545169
3-oxo-2-(1-pyrimidin-2-ylazetidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540465
2-[2-(2-methylpyrimidin-5-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544854
2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540469
3-oxo-2-(2-pyrimidin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544853
2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 33311555
(3R)-N-benzyl-5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 93018118
3-oxo-2-(oxolan-3-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540657
3-oxo-2-(2-pyridin-3-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544645
N-benzyl-3-[4-(hydroxymethyl)phenyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 74114465

Frequently Asked Questions

What is the IUPAC name of 3-[7-methyl-3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[7-methyl-3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylic acid (CID 69003960) is 3-[7-methyl-3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[7-methyl-3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[7-methyl-3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylic acid is Cc1cccc2c1C(C(=O)NCc1ccc(OC(F)(F)F)cc1)N(C1CN(C(=O)O)C1)C2=O.
What is the InChIKey of 3-[7-methyl-3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylic acid?
The InChIKey is PFVKXPJOKPBSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O5/c1-12-3-2-4-16-17(12)18(28(20(16)30)14-10-27(11-14)21(31)32)19(29)26-9-13-5-7-15(8-6-13)33-22(23,24)25/h2-8,14,18H,9-11H2,1H3,(H,26,29)(H,31,32).
What are the key properties of 3-[7-methyl-3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylic acid?
3-[7-methyl-3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylic acid has a molecular weight of 463.41 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-methyl-3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylic acid is sourced from PubChem (CID 69003960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).