2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[1-(trideuteriomethyl)triazol-4-yl]benzamide

C25H25FN6O — CID 172532539

IUPAC2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[1-(trideuteriomethyl)triazol-4-yl]benzamide
SMILES[2H]C([2H])([2H])n1cc(-c2ccc(C(=O)N(c3nccc4cccc(C)c34)[C@@H]3CCCNC3)c(F)c2)nn1
InChIInChI=1S/C25H25FN6O/c1-16-5-3-6-17-10-12-28-24(23(16)17)32(19-7-4-11-27-14-19)25(33)20-9-8-18(13-21(20)26)22-15-31(2)30-29-22/h3,5-6,8-10,12-13,15,19,27H,4,7,11,14H2,1-2H3/t19-/m1/s1/i2D3
InChIKeyMIKLZGPUSWEBJB-ZRJNCLLBSA-N
MW447.53 g/mol
LogP3.88
Rot. Bonds5

About 2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[1-(trideuteriomethyl)triazol-4-yl]benzamide

2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[1-(trideuteriomethyl)triazol-4-yl]benzamide (PubChem CID 172532539) has the molecular formula C25H25FN6O and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[1-(trideuteriomethyl)triazol-4-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[1-(trideuteriomethyl)triazol-4-yl]benzamide
PubChem CID172532539
Molecular FormulaC25H25FN6O
Molecular Weight447.53 g/mol
Exact Mass447.23
IUPAC Name2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[1-(trideuteriomethyl)triazol-4-yl]benzamide
SMILES[2H]C([2H])([2H])n1cc(-c2ccc(C(=O)N(c3nccc4cccc(C)c34)[C@@H]3CCCNC3)c(F)c2)nn1
InChIInChI=1S/C25H25FN6O/c1-16-5-3-6-17-10-12-28-24(23(16)17)32(19-7-4-11-27-14-19)25(33)20-9-8-18(13-21(20)26)22-15-31(2)30-29-22/h3,5-6,8-10,12-13,15,19,27H,4,7,11,14H2,1-2H3/t19-/m1/s1/i2D3
InChIKeyMIKLZGPUSWEBJB-ZRJNCLLBSA-N
XLogP3.88
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533003
N-(6,8-dimethylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532524
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(3-methyl-1,2-oxazol-5-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532663
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(5-methyltetrazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533089
2-fluoro-4-(hydroxymethyl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533421
N-(6-fluoro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172531967
N-(6-benzylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533643
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
2-fluoro-N-(6-fluoro-5-methoxyisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532125
2-fluoro-4-(5-methoxytriazolo[4,5-b]pyridin-3-yl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532094
N-(6-fluoro-8-methylisoquinolin-1-yl)-5-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide
CID 172531932

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[1-(trideuteriomethyl)triazol-4-yl]benzamide?
The IUPAC name of 2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[1-(trideuteriomethyl)triazol-4-yl]benzamide (CID 172532539) is 2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[1-(trideuteriomethyl)triazol-4-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[1-(trideuteriomethyl)triazol-4-yl]benzamide?
The canonical SMILES for 2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[1-(trideuteriomethyl)triazol-4-yl]benzamide is [2H]C([2H])([2H])n1cc(-c2ccc(C(=O)N(c3nccc4cccc(C)c34)[C@@H]3CCCNC3)c(F)c2)nn1.
What is the InChIKey of 2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[1-(trideuteriomethyl)triazol-4-yl]benzamide?
The InChIKey is MIKLZGPUSWEBJB-ZRJNCLLBSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-16-5-3-6-17-10-12-28-24(23(16)17)32(19-7-4-11-27-14-19)25(33)20-9-8-18(13-21(20)26)22-15-31(2)30-29-22/h3,5-6,8-10,12-13,15,19,27H,4,7,11,14H2,1-2H3/t19-/m1/s1/i2D3.
What are the key properties of 2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[1-(trideuteriomethyl)triazol-4-yl]benzamide?
2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[1-(trideuteriomethyl)triazol-4-yl]benzamide has a molecular weight of 447.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[1-(trideuteriomethyl)triazol-4-yl]benzamide is sourced from PubChem (CID 172532539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).