N-(5-fluoro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide

C25H25FN6O — CID 172533403

IUPACN-(5-fluoro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide
SMILESCc1ccc(F)c2ccnc(N(C(=O)c3ccc(-c4cn(C)nn4)cc3)C3CCCNC3)c12
InChIInChI=1S/C25H25FN6O/c1-16-5-10-21(26)20-11-13-28-24(23(16)20)32(19-4-3-12-27-14-19)25(33)18-8-6-17(7-9-18)22-15-31(2)30-29-22/h5-11,13,15,19,27H,3-4,12,14H2,1-2H3
InChIKeyNKCGAYGDHIOIFR-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.88
Rot. Bonds4

About N-(5-fluoro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide

N-(5-fluoro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide (PubChem CID 172533403) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is N-(5-fluoro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide.

Molecular Properties

Compound NameN-(5-fluoro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide
PubChem CID172533403
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC NameN-(5-fluoro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide
SMILESCc1ccc(F)c2ccnc(N(C(=O)c3ccc(-c4cn(C)nn4)cc3)C3CCCNC3)c12
InChIInChI=1S/C25H25FN6O/c1-16-5-10-21(26)20-11-13-28-24(23(16)20)32(19-4-3-12-27-14-19)25(33)18-8-6-17(7-9-18)22-15-31(2)30-29-22/h5-11,13,15,19,27H,3-4,12,14H2,1-2H3
InChIKeyNKCGAYGDHIOIFR-UHFFFAOYSA-N
XLogP3.88
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-fluoro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172531967
N-(6-chloro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide
CID 172531923
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533003
2-fluoro-N-(6-fluoro-5-methoxyisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532125
N-(6,8-dimethylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532524
N-(6-fluoro-8-methylisoquinolin-1-yl)-5-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide
CID 172531932
N-(6-fluoro-8-methylisoquinolin-1-yl)-5-(1-methyltriazol-4-yl)-N-piperidin-3-ylpyridine-2-carboxamide
CID 172533367
2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[1-(trideuteriomethyl)triazol-4-yl]benzamide
CID 172532539
N-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide
CID 172532266
N-(2-bromothieno[3,2-c]pyridin-4-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533626
2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]-N-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)benzamide
CID 172533451
2-fluoro-N-[6-(4-methylsulfonylphenyl)isoquinolin-1-yl]-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533507

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide?
The IUPAC name of N-(5-fluoro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide (CID 172533403) is N-(5-fluoro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide.
What is the SMILES notation for N-(5-fluoro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide?
The canonical SMILES for N-(5-fluoro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide is Cc1ccc(F)c2ccnc(N(C(=O)c3ccc(-c4cn(C)nn4)cc3)C3CCCNC3)c12.
What is the InChIKey of N-(5-fluoro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide?
The InChIKey is NKCGAYGDHIOIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-16-5-10-21(26)20-11-13-28-24(23(16)20)32(19-4-3-12-27-14-19)25(33)18-8-6-17(7-9-18)22-15-31(2)30-29-22/h5-11,13,15,19,27H,3-4,12,14H2,1-2H3.
What are the key properties of N-(5-fluoro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide?
N-(5-fluoro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide has a molecular weight of 444.51 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide is sourced from PubChem (CID 172533403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).