N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide

C30H34FN3O — CID 43917791

IUPACN-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(NCc1cccc(CN2CCc3ccccc3C2)c1)C1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C30H34FN3O/c31-29-11-4-3-10-28(29)22-33-15-13-26(14-16-33)30(35)32-19-23-6-5-7-24(18-23)20-34-17-12-25-8-1-2-9-27(25)21-34/h1-11,18,26H,12-17,19-22H2,(H,32,35)
InChIKeyRSOMMHRKHATHAK-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.91
Rot. Bonds7

About N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide

N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 43917791) has the molecular formula C30H34FN3O and a molecular weight of 471.62 g/mol. Its IUPAC name is N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
PubChem CID43917791
Molecular FormulaC30H34FN3O
Molecular Weight471.62 g/mol
Exact Mass471.27
IUPAC NameN-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(NCc1cccc(CN2CCc3ccccc3C2)c1)C1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C30H34FN3O/c31-29-11-4-3-10-28(29)22-33-15-13-26(14-16-33)30(35)32-19-23-6-5-7-24(18-23)20-34-17-12-25-8-1-2-9-27(25)21-34/h1-11,18,26H,12-17,19-22H2,(H,32,35)
InChIKeyRSOMMHRKHATHAK-UHFFFAOYSA-N
XLogP4.91
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43917863
1-[(2-fluorophenyl)methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917779
1-[(4-bromophenyl)methyl]-N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917777
1-[(2-chlorophenyl)methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917643
N-benzyl-1-(naphthalen-1-ylmethyl)piperidine-4-carboxamide
CID 27107036
N-[(3-fluoro-4-methylphenyl)methyl]-1-[[3-(2-fluorophenyl)phenyl]methyl]piperidine-4-carboxamide
CID 167749287
1-[(2-chlorophenyl)methyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 45021309
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3-fluorophenyl)methyl]benzamide
CID 53279655
1-[(4-methylphenyl)methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917625
N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43929417
1-[(2-fluorophenyl)methyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917523
1-[(4-methylphenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917627

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide (CID 43917791) is N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide is O=C(NCc1cccc(CN2CCc3ccccc3C2)c1)C1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is RSOMMHRKHATHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O/c31-29-11-4-3-10-28(29)22-33-15-13-26(14-16-33)30(35)32-19-23-6-5-7-24(18-23)20-34-17-12-25-8-1-2-9-27(25)21-34/h1-11,18,26H,12-17,19-22H2,(H,32,35).
What are the key properties of N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide?
N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 471.62 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 43917791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).