2-[(4-chlorophenyl)-pyridin-4-ylmethyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide

C28H21ClFN3O2 — CID 68774108

IUPAC2-[(4-chlorophenyl)-pyridin-4-ylmethyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1c2ccccc2C(=O)N1C(c1ccncc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H21ClFN3O2/c29-21-9-7-19(8-10-21)25(20-13-15-31-16-14-20)33-26(23-3-1-2-4-24(23)28(33)35)27(34)32-17-18-5-11-22(30)12-6-18/h1-16,25-26H,17H2,(H,32,34)
InChIKeyNFQUIWDQNRGONU-UHFFFAOYSA-N
MW485.95 g/mol
LogP5.48
Rot. Bonds6

About 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide

2-[(4-chlorophenyl)-pyridin-4-ylmethyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 68774108) has the molecular formula C28H21ClFN3O2 and a molecular weight of 485.95 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-pyridin-4-ylmethyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
PubChem CID68774108
Molecular FormulaC28H21ClFN3O2
Molecular Weight485.95 g/mol
Exact Mass485.13
IUPAC Name2-[(4-chlorophenyl)-pyridin-4-ylmethyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1c2ccccc2C(=O)N1C(c1ccncc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H21ClFN3O2/c29-21-9-7-19(8-10-21)25(20-13-15-31-16-14-20)33-26(23-3-1-2-4-24(23)28(33)35)27(34)32-17-18-5-11-22(30)12-6-18/h1-16,25-26H,17H2,(H,32,34)
InChIKeyNFQUIWDQNRGONU-UHFFFAOYSA-N
XLogP5.48
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.95
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide (CID 68774108) is 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide is O=C(NCc1ccc(F)cc1)C1c2ccccc2C(=O)N1C(c1ccncc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is NFQUIWDQNRGONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFN3O2/c29-21-9-7-19(8-10-21)25(20-13-15-31-16-14-20)33-26(23-3-1-2-4-24(23)28(33)35)27(34)32-17-18-5-11-22(30)12-6-18/h1-16,25-26H,17H2,(H,32,34).
What are the key properties of 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
2-[(4-chlorophenyl)-pyridin-4-ylmethyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 485.95 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68774108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).