4-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide

C36H38FN3O2 — CID 19028901

IUPAC4-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide
SMILESCOc1cccc(NC(=O)N2Cc3ccccc3C(CCN3CCC(c4ccc(F)cc4)CC3)(c3ccccc3)C2)c1
InChIInChI=1S/C36H38FN3O2/c1-42-33-12-7-11-32(24-33)38-35(41)40-25-29-8-5-6-13-34(29)36(26-40,30-9-3-2-4-10-30)20-23-39-21-18-28(19-22-39)27-14-16-31(37)17-15-27/h2-17,24,28H,18-23,25-26H2,1H3,(H,38,41)
InChIKeyOBAOYTAIFQSBKH-UHFFFAOYSA-N
MW563.72 g/mol
LogP7.44
Rot. Bonds7

About 4-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide

4-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide (PubChem CID 19028901) has the molecular formula C36H38FN3O2 and a molecular weight of 563.72 g/mol. Its IUPAC name is 4-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide.

Molecular Properties

Compound Name4-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide
PubChem CID19028901
Molecular FormulaC36H38FN3O2
Molecular Weight563.72 g/mol
Exact Mass563.29
IUPAC Name4-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide
SMILESCOc1cccc(NC(=O)N2Cc3ccccc3C(CCN3CCC(c4ccc(F)cc4)CC3)(c3ccccc3)C2)c1
InChIInChI=1S/C36H38FN3O2/c1-42-33-12-7-11-32(24-33)38-35(41)40-25-29-8-5-6-13-34(29)36(26-40,30-9-3-2-4-10-30)20-23-39-21-18-28(19-22-39)27-14-16-31(37)17-15-27/h2-17,24,28H,18-23,25-26H2,1H3,(H,38,41)
InChIKeyOBAOYTAIFQSBKH-UHFFFAOYSA-N
XLogP7.44
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide?
The IUPAC name of 4-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide (CID 19028901) is 4-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide.
What is the SMILES notation for 4-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide?
The canonical SMILES for 4-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide is COc1cccc(NC(=O)N2Cc3ccccc3C(CCN3CCC(c4ccc(F)cc4)CC3)(c3ccccc3)C2)c1.
What is the InChIKey of 4-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide?
The InChIKey is OBAOYTAIFQSBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN3O2/c1-42-33-12-7-11-32(24-33)38-35(41)40-25-29-8-5-6-13-34(29)36(26-40,30-9-3-2-4-10-30)20-23-39-21-18-28(19-22-39)27-14-16-31(37)17-15-27/h2-17,24,28H,18-23,25-26H2,1H3,(H,38,41).
What are the key properties of 4-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide?
4-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide has a molecular weight of 563.72 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide is sourced from PubChem (CID 19028901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).