7-fluoro-2-(oxan-4-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

C22H20F4N2O4 — CID 44540659

IUPAC7-fluoro-2-(oxan-4-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C1c2c(F)cccc2C(=O)N1C1CCOCC1
InChIInChI=1S/C22H20F4N2O4/c23-17-3-1-2-16-18(17)19(28(21(16)30)14-8-10-31-11-9-14)20(29)27-12-13-4-6-15(7-5-13)32-22(24,25)26/h1-7,14,19H,8-12H2,(H,27,29)
InChIKeyRQICRHBPGNNIBJ-UHFFFAOYSA-N
MW452.40 g/mol
LogP3.72
Rot. Bonds5

About 7-fluoro-2-(oxan-4-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

7-fluoro-2-(oxan-4-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (PubChem CID 44540659) has the molecular formula C22H20F4N2O4 and a molecular weight of 452.40 g/mol. Its IUPAC name is 7-fluoro-2-(oxan-4-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name7-fluoro-2-(oxan-4-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
PubChem CID44540659
Molecular FormulaC22H20F4N2O4
Molecular Weight452.40 g/mol
Exact Mass452.14
IUPAC Name7-fluoro-2-(oxan-4-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C1c2c(F)cccc2C(=O)N1C1CCOCC1
InChIInChI=1S/C22H20F4N2O4/c23-17-3-1-2-16-18(17)19(28(21(16)30)14-8-10-31-11-9-14)20(29)27-12-13-4-6-15(7-5-13)32-22(24,25)26/h1-7,14,19H,8-12H2,(H,27,29)
InChIKeyRQICRHBPGNNIBJ-UHFFFAOYSA-N
XLogP3.72
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-fluoro-2-(oxan-4-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide 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-[7-methyl-3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylic acid
CID 69003960
N-[(4-hydroxyphenyl)methyl]-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxamide
CID 70943708
3-oxo-2-(1-pyrimidin-2-ylazetidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540465
3-oxo-2-(oxolan-3-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540657
tert-butyl 3-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylate
CID 44540374
7-methyl-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44545169
2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540469
4-(aminomethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]oxane-4-carboxamide
CID 120920598
3-oxo-2-(2-pyridin-3-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544645
3-oxo-2-(2-pyrimidin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544853
N-[[3-(trifluoromethoxy)phenyl]methyl]oxolane-3-carboxamide
CID 74236468
2-[2-(2-methylpyrimidin-5-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544854

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-(oxan-4-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 7-fluoro-2-(oxan-4-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (CID 44540659) is 7-fluoro-2-(oxan-4-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 7-fluoro-2-(oxan-4-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 7-fluoro-2-(oxan-4-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2c(F)cccc2C(=O)N1C1CCOCC1.
What is the InChIKey of 7-fluoro-2-(oxan-4-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The InChIKey is RQICRHBPGNNIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N2O4/c23-17-3-1-2-16-18(17)19(28(21(16)30)14-8-10-31-11-9-14)20(29)27-12-13-4-6-15(7-5-13)32-22(24,25)26/h1-7,14,19H,8-12H2,(H,27,29).
What are the key properties of 7-fluoro-2-(oxan-4-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
7-fluoro-2-(oxan-4-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide has a molecular weight of 452.40 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-(oxan-4-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44540659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).