3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-isoindole-1-carboxamide

C24H17F6N3O3 — CID 44544950

IUPAC3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1Cc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C24H17F6N3O3/c25-23(26,27)15-7-8-16(31-12-15)13-33-20(18-3-1-2-4-19(18)22(33)35)21(34)32-11-14-5-9-17(10-6-14)36-24(28,29)30/h1-10,12,20H,11,13H2,(H,32,34)
InChIKeyHBLGPSSIZOQBCW-UHFFFAOYSA-N
MW509.41 g/mol
LogP5.01
Rot. Bonds6

About 3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-isoindole-1-carboxamide

3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-isoindole-1-carboxamide (PubChem CID 44544950) has the molecular formula C24H17F6N3O3 and a molecular weight of 509.41 g/mol. Its IUPAC name is 3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-isoindole-1-carboxamide
PubChem CID44544950
Molecular FormulaC24H17F6N3O3
Molecular Weight509.41 g/mol
Exact Mass509.12
IUPAC Name3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1Cc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C24H17F6N3O3/c25-23(26,27)15-7-8-16(31-12-15)13-33-20(18-3-1-2-4-19(18)22(33)35)21(34)32-11-14-5-9-17(10-6-14)36-24(28,29)30/h1-10,12,20H,11,13H2,(H,32,34)
InChIKeyHBLGPSSIZOQBCW-UHFFFAOYSA-N
XLogP5.01
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.41
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-isoindole-1-carboxamide (CID 44544950) is 3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-isoindole-1-carboxamide is O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1Cc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-isoindole-1-carboxamide?
The InChIKey is HBLGPSSIZOQBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N3O3/c25-23(26,27)15-7-8-16(31-12-15)13-33-20(18-3-1-2-4-19(18)22(33)35)21(34)32-11-14-5-9-17(10-6-14)36-24(28,29)30/h1-10,12,20H,11,13H2,(H,32,34).
What are the key properties of 3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-isoindole-1-carboxamide?
3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-isoindole-1-carboxamide has a molecular weight of 509.41 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44544950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).