1-(4-cyano-2-fluorophenyl)-N-[2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-3-carboxamide

C25H29FN4O — CID 154664526

IUPAC1-(4-cyano-2-fluorophenyl)-N-[2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-3-carboxamide
SMILESCc1ccc2c(c1)CCN(CCNC(=O)C1CCCN(c3ccc(C#N)cc3F)C1)C2
InChIInChI=1S/C25H29FN4O/c1-18-4-6-21-16-29(11-8-20(21)13-18)12-9-28-25(31)22-3-2-10-30(17-22)24-7-5-19(15-27)14-23(24)26/h4-7,13-14,22H,2-3,8-12,16-17H2,1H3,(H,28,31)
InChIKeyBNZXWPLDWSFKKB-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.40
Rot. Bonds5

About 1-(4-cyano-2-fluorophenyl)-N-[2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-3-carboxamide

1-(4-cyano-2-fluorophenyl)-N-[2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-3-carboxamide (PubChem CID 154664526) has the molecular formula C25H29FN4O and a molecular weight of 420.53 g/mol. Its IUPAC name is 1-(4-cyano-2-fluorophenyl)-N-[2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-cyano-2-fluorophenyl)-N-[2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-3-carboxamide
PubChem CID154664526
Molecular FormulaC25H29FN4O
Molecular Weight420.53 g/mol
Exact Mass420.23
IUPAC Name1-(4-cyano-2-fluorophenyl)-N-[2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-3-carboxamide
SMILESCc1ccc2c(c1)CCN(CCNC(=O)C1CCCN(c3ccc(C#N)cc3F)C1)C2
InChIInChI=1S/C25H29FN4O/c1-18-4-6-21-16-29(11-8-20(21)13-18)12-9-28-25(31)22-3-2-10-30(17-22)24-7-5-19(15-27)14-23(24)26/h4-7,13-14,22H,2-3,8-12,16-17H2,1H3,(H,28,31)
InChIKeyBNZXWPLDWSFKKB-UHFFFAOYSA-N
XLogP3.40
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-cyano-2-fluorophenyl)-N-[2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-3-carboxamide with MolForge

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Related Compounds

1-(4-cyanophenyl)-N-[3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-4-carboxamide
CID 154664525
1-(5-cyano-2-pyridinyl)-N-[3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-4-carboxamide
CID 154664519
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(4-methylphenyl)piperidine-4-carboxamide;N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(5-methyl-2-pyridinyl)piperidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2-fluoro-4-methylphenyl)piperidine-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methylphenyl)piperidine-3-carboxamide
CID 158505105
1-(4-cyano-2-fluorophenyl)-N-[2-(propanoylamino)ethyl]piperidine-4-carboxamide
CID 166286739
(3S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 95115704
ethyl N-[(3R)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]carbamate
CID 95306784
3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile
CID 56828410
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-3-carboxamide
CID 95086109
1-(4-chloro-2-cyanophenyl)-N-propylpiperidine-3-carboxamide
CID 133286024
6-cyano-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 167915463
1-(4-cyano-2-fluorophenyl)-N-[(1-fluorocyclopentyl)methyl]piperidine-4-carboxamide
CID 155946287

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2-fluorophenyl)-N-[2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-(4-cyano-2-fluorophenyl)-N-[2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-3-carboxamide (CID 154664526) is 1-(4-cyano-2-fluorophenyl)-N-[2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-cyano-2-fluorophenyl)-N-[2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(4-cyano-2-fluorophenyl)-N-[2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-3-carboxamide is Cc1ccc2c(c1)CCN(CCNC(=O)C1CCCN(c3ccc(C#N)cc3F)C1)C2.
What is the InChIKey of 1-(4-cyano-2-fluorophenyl)-N-[2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-3-carboxamide?
The InChIKey is BNZXWPLDWSFKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O/c1-18-4-6-21-16-29(11-8-20(21)13-18)12-9-28-25(31)22-3-2-10-30(17-22)24-7-5-19(15-27)14-23(24)26/h4-7,13-14,22H,2-3,8-12,16-17H2,1H3,(H,28,31).
What are the key properties of 1-(4-cyano-2-fluorophenyl)-N-[2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-3-carboxamide?
1-(4-cyano-2-fluorophenyl)-N-[2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 420.53 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-2-fluorophenyl)-N-[2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 154664526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).