2-(4-cyanocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

C24H22F3N3O3 — CID 44543891

IUPAC2-(4-cyanocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESN#CC1CCC(N2C(=O)c3ccccc3C2C(=O)NCc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)33-18-11-7-16(8-12-18)14-29-22(31)21-19-3-1-2-4-20(19)23(32)30(21)17-9-5-15(13-28)6-10-17/h1-4,7-8,11-12,15,17,21H,5-6,9-10,14H2,(H,29,31)
InChIKeyLBDXGWAJBUSGFW-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.48
Rot. Bonds5

About 2-(4-cyanocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

2-(4-cyanocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (PubChem CID 44543891) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is 2-(4-cyanocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-(4-cyanocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
PubChem CID44543891
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name2-(4-cyanocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESN#CC1CCC(N2C(=O)c3ccccc3C2C(=O)NCc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)33-18-11-7-16(8-12-18)14-29-22(31)21-19-3-1-2-4-20(19)23(32)30(21)17-9-5-15(13-28)6-10-17/h1-4,7-8,11-12,15,17,21H,5-6,9-10,14H2,(H,29,31)
InChIKeyLBDXGWAJBUSGFW-UHFFFAOYSA-N
XLogP4.48
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 2-(4-cyanocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (CID 44543891) is 2-(4-cyanocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-(4-cyanocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-(4-cyanocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is N#CC1CCC(N2C(=O)c3ccccc3C2C(=O)NCc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-(4-cyanocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The InChIKey is LBDXGWAJBUSGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c25-24(26,27)33-18-11-7-16(8-12-18)14-29-22(31)21-19-3-1-2-4-20(19)23(32)30(21)17-9-5-15(13-28)6-10-17/h1-4,7-8,11-12,15,17,21H,5-6,9-10,14H2,(H,29,31).
What are the key properties of 2-(4-cyanocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
2-(4-cyanocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide has a molecular weight of 457.45 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44543891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).