2-[2-(2-methylpyrimidin-5-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

C24H21F3N4O3 — CID 44544854

IUPAC2-[2-(2-methylpyrimidin-5-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESCc1ncc(CCN2C(=O)c3ccccc3C2C(=O)NCc2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C24H21F3N4O3/c1-15-28-13-17(14-29-15)10-11-31-21(19-4-2-3-5-20(19)23(31)33)22(32)30-12-16-6-8-18(9-7-16)34-24(25,26)27/h2-9,13-14,21H,10-12H2,1H3,(H,30,32)
InChIKeyCZVSBZCZZZFKMG-UHFFFAOYSA-N
MW470.45 g/mol
LogP3.74
Rot. Bonds7

About 2-[2-(2-methylpyrimidin-5-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

2-[2-(2-methylpyrimidin-5-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (PubChem CID 44544854) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is 2-[2-(2-methylpyrimidin-5-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-[2-(2-methylpyrimidin-5-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
PubChem CID44544854
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC Name2-[2-(2-methylpyrimidin-5-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESCc1ncc(CCN2C(=O)c3ccccc3C2C(=O)NCc2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C24H21F3N4O3/c1-15-28-13-17(14-29-15)10-11-31-21(19-4-2-3-5-20(19)23(31)33)22(32)30-12-16-6-8-18(9-7-16)34-24(25,26)27/h2-9,13-14,21H,10-12H2,1H3,(H,30,32)
InChIKeyCZVSBZCZZZFKMG-UHFFFAOYSA-N
XLogP3.74
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpyrimidin-5-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 2-[2-(2-methylpyrimidin-5-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (CID 44544854) is 2-[2-(2-methylpyrimidin-5-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-[2-(2-methylpyrimidin-5-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-[2-(2-methylpyrimidin-5-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is Cc1ncc(CCN2C(=O)c3ccccc3C2C(=O)NCc2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 2-[2-(2-methylpyrimidin-5-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The InChIKey is CZVSBZCZZZFKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c1-15-28-13-17(14-29-15)10-11-31-21(19-4-2-3-5-20(19)23(31)33)22(32)30-12-16-6-8-18(9-7-16)34-24(25,26)27/h2-9,13-14,21H,10-12H2,1H3,(H,30,32).
What are the key properties of 2-[2-(2-methylpyrimidin-5-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
2-[2-(2-methylpyrimidin-5-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide has a molecular weight of 470.45 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpyrimidin-5-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44544854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).