N-(6-benzylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide

C31H29FN6O — CID 172533643

IUPACN-(6-benzylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCn1cc(-c2ccc(C(=O)N(c3nccc4cc(Cc5ccccc5)ccc34)[C@@H]3CCCNC3)c(F)c2)nn1
InChIInChI=1S/C31H29FN6O/c1-37-20-29(35-36-37)24-10-12-27(28(32)18-24)31(39)38(25-8-5-14-33-19-25)30-26-11-9-22(17-23(26)13-15-34-30)16-21-6-3-2-4-7-21/h2-4,6-7,9-13,15,17-18,20,25,33H,5,8,14,16,19H2,1H3/t25-/m1/s1
InChIKeyUIQQHRGSEOXJCJ-RUZDIDTESA-N
MW520.61 g/mol
LogP5.16
Rot. Bonds6

About N-(6-benzylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide

N-(6-benzylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 172533643) has the molecular formula C31H29FN6O and a molecular weight of 520.61 g/mol. Its IUPAC name is N-(6-benzylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

Compound NameN-(6-benzylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
PubChem CID172533643
Molecular FormulaC31H29FN6O
Molecular Weight520.61 g/mol
Exact Mass520.24
IUPAC NameN-(6-benzylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCn1cc(-c2ccc(C(=O)N(c3nccc4cc(Cc5ccccc5)ccc34)[C@@H]3CCCNC3)c(F)c2)nn1
InChIInChI=1S/C31H29FN6O/c1-37-20-29(35-36-37)24-10-12-27(28(32)18-24)31(39)38(25-8-5-14-33-19-25)30-26-11-9-22(17-23(26)13-15-34-30)16-21-6-3-2-4-7-21/h2-4,6-7,9-13,15,17-18,20,25,33H,5,8,14,16,19H2,1H3/t25-/m1/s1
InChIKeyUIQQHRGSEOXJCJ-RUZDIDTESA-N
XLogP5.16
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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-(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-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[1-(trideuteriomethyl)triazol-4-yl]benzamide
CID 172532539
N-[2-[(E)-3-amino-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532031
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
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
N-(6-fluoro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172531967
tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(2-hydroxyphenyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate
CID 172532222
tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(methylcarbamoyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate
CID 172532563

Frequently Asked Questions

What is the IUPAC name of N-(6-benzylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The IUPAC name of N-(6-benzylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide (CID 172533643) is N-(6-benzylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide.
What is the SMILES notation for N-(6-benzylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The canonical SMILES for N-(6-benzylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide is Cn1cc(-c2ccc(C(=O)N(c3nccc4cc(Cc5ccccc5)ccc34)[C@@H]3CCCNC3)c(F)c2)nn1.
What is the InChIKey of N-(6-benzylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The InChIKey is UIQQHRGSEOXJCJ-RUZDIDTESA-N. The full InChI is InChI=1S/C31H29FN6O/c1-37-20-29(35-36-37)24-10-12-27(28(32)18-24)31(39)38(25-8-5-14-33-19-25)30-26-11-9-22(17-23(26)13-15-34-30)16-21-6-3-2-4-7-21/h2-4,6-7,9-13,15,17-18,20,25,33H,5,8,14,16,19H2,1H3/t25-/m1/s1.
What are the key properties of N-(6-benzylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide?
N-(6-benzylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 520.61 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-benzylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 172533643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).