N-(3-cyanophenyl)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C31H33FN4O — CID 57033769

IUPACN-(3-cyanophenyl)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESN#Cc1cccc(NC(=O)N2Cc3ccccc3CC2CCN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C31H33FN4O/c32-28-10-8-23(9-11-28)18-24-12-15-35(16-13-24)17-14-30-20-26-5-1-2-6-27(26)22-36(30)31(37)34-29-7-3-4-25(19-29)21-33/h1-11,19,24,30H,12-18,20,22H2,(H,34,37)
InChIKeyQUGLSAYVSRYHLU-UHFFFAOYSA-N
MW496.63 g/mol
LogP6.00
Rot. Bonds6

About N-(3-cyanophenyl)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(3-cyanophenyl)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 57033769) has the molecular formula C31H33FN4O and a molecular weight of 496.63 g/mol. Its IUPAC name is N-(3-cyanophenyl)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID57033769
Molecular FormulaC31H33FN4O
Molecular Weight496.63 g/mol
Exact Mass496.26
IUPAC NameN-(3-cyanophenyl)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESN#Cc1cccc(NC(=O)N2Cc3ccccc3CC2CCN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C31H33FN4O/c32-28-10-8-23(9-11-28)18-24-12-15-35(16-13-24)17-14-30-20-26-5-1-2-6-27(26)22-36(30)31(37)34-29-7-3-4-25(19-29)21-33/h1-11,19,24,30H,12-18,20,22H2,(H,34,37)
InChIKeyQUGLSAYVSRYHLU-UHFFFAOYSA-N
XLogP6.00
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 57033769) is N-(3-cyanophenyl)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is N#Cc1cccc(NC(=O)N2Cc3ccccc3CC2CCN2CCC(Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of N-(3-cyanophenyl)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is QUGLSAYVSRYHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O/c32-28-10-8-23(9-11-28)18-24-12-15-35(16-13-24)17-14-30-20-26-5-1-2-6-27(26)22-36(30)31(37)34-29-7-3-4-25(19-29)21-33/h1-11,19,24,30H,12-18,20,22H2,(H,34,37).
What are the key properties of N-(3-cyanophenyl)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(3-cyanophenyl)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 496.63 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 57033769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).