N-[3,3-bis(4-fluorophenyl)propyl]isoquinoline-3-carboxamide

C25H20F2N2O — CID 45121525

IUPACN-[3,3-bis(4-fluorophenyl)propyl]isoquinoline-3-carboxamide
SMILESO=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)c1cc2ccccc2cn1
InChIInChI=1S/C25H20F2N2O/c26-21-9-5-17(6-10-21)23(18-7-11-22(27)12-8-18)13-14-28-25(30)24-15-19-3-1-2-4-20(19)16-29-24/h1-12,15-16,23H,13-14H2,(H,28,30)
InChIKeyXETJVZOWZRHKLD-UHFFFAOYSA-N
MW402.44 g/mol
LogP5.47
Rot. Bonds6

About N-[3,3-bis(4-fluorophenyl)propyl]isoquinoline-3-carboxamide

N-[3,3-bis(4-fluorophenyl)propyl]isoquinoline-3-carboxamide (PubChem CID 45121525) has the molecular formula C25H20F2N2O and a molecular weight of 402.44 g/mol. Its IUPAC name is N-[3,3-bis(4-fluorophenyl)propyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3,3-bis(4-fluorophenyl)propyl]isoquinoline-3-carboxamide
PubChem CID45121525
Molecular FormulaC25H20F2N2O
Molecular Weight402.44 g/mol
Exact Mass402.15
IUPAC NameN-[3,3-bis(4-fluorophenyl)propyl]isoquinoline-3-carboxamide
SMILESO=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)c1cc2ccccc2cn1
InChIInChI=1S/C25H20F2N2O/c26-21-9-5-17(6-10-21)23(18-7-11-22(27)12-8-18)13-14-28-25(30)24-15-19-3-1-2-4-20(19)16-29-24/h1-12,15-16,23H,13-14H2,(H,28,30)
InChIKeyXETJVZOWZRHKLD-UHFFFAOYSA-N
XLogP5.47
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.44
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-bis(4-fluorophenyl)propyl]isoquinoline-3-carboxamide?
The IUPAC name of N-[3,3-bis(4-fluorophenyl)propyl]isoquinoline-3-carboxamide (CID 45121525) is N-[3,3-bis(4-fluorophenyl)propyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[3,3-bis(4-fluorophenyl)propyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[3,3-bis(4-fluorophenyl)propyl]isoquinoline-3-carboxamide is O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)c1cc2ccccc2cn1.
What is the InChIKey of N-[3,3-bis(4-fluorophenyl)propyl]isoquinoline-3-carboxamide?
The InChIKey is XETJVZOWZRHKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O/c26-21-9-5-17(6-10-21)23(18-7-11-22(27)12-8-18)13-14-28-25(30)24-15-19-3-1-2-4-20(19)16-29-24/h1-12,15-16,23H,13-14H2,(H,28,30).
What are the key properties of N-[3,3-bis(4-fluorophenyl)propyl]isoquinoline-3-carboxamide?
N-[3,3-bis(4-fluorophenyl)propyl]isoquinoline-3-carboxamide has a molecular weight of 402.44 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-bis(4-fluorophenyl)propyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 45121525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).