N-(6-chloro-8-methylisoquinolin-1-yl)-4-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide

C26H25ClFN5O2 — CID 172532310

IUPACN-(6-chloro-8-methylisoquinolin-1-yl)-4-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide
SMILESCCc1nnc(-c2ccc(C(=O)N(c3nccc4cc(Cl)cc(C)c34)[C@@H]3CCCNC3)c(F)c2)o1
InChIInChI=1S/C26H25ClFN5O2/c1-3-22-31-32-25(35-22)17-6-7-20(21(28)13-17)26(34)33(19-5-4-9-29-14-19)24-23-15(2)11-18(27)12-16(23)8-10-30-24/h6-8,10-13,19,29H,3-5,9,14H2,1-2H3/t19-/m1/s1
InChIKeyQPWKNTMQPQECAY-LJQANCHMSA-N
MW493.97 g/mol
LogP5.35
Rot. Bonds5

About N-(6-chloro-8-methylisoquinolin-1-yl)-4-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide

N-(6-chloro-8-methylisoquinolin-1-yl)-4-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 172532310) has the molecular formula C26H25ClFN5O2 and a molecular weight of 493.97 g/mol. Its IUPAC name is N-(6-chloro-8-methylisoquinolin-1-yl)-4-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

Compound NameN-(6-chloro-8-methylisoquinolin-1-yl)-4-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide
PubChem CID172532310
Molecular FormulaC26H25ClFN5O2
Molecular Weight493.97 g/mol
Exact Mass493.17
IUPAC NameN-(6-chloro-8-methylisoquinolin-1-yl)-4-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide
SMILESCCc1nnc(-c2ccc(C(=O)N(c3nccc4cc(Cl)cc(C)c34)[C@@H]3CCCNC3)c(F)c2)o1
InChIInChI=1S/C26H25ClFN5O2/c1-3-22-31-32-25(35-22)17-6-7-20(21(28)13-17)26(34)33(19-5-4-9-29-14-19)24-23-15(2)11-18(27)12-16(23)8-10-30-24/h6-8,10-13,19,29H,3-5,9,14H2,1-2H3/t19-/m1/s1
InChIKeyQPWKNTMQPQECAY-LJQANCHMSA-N
XLogP5.35
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.97
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-8-methylisoquinolin-1-yl)-4-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide?
The IUPAC name of N-(6-chloro-8-methylisoquinolin-1-yl)-4-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide (CID 172532310) is N-(6-chloro-8-methylisoquinolin-1-yl)-4-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide.
What is the SMILES notation for N-(6-chloro-8-methylisoquinolin-1-yl)-4-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide?
The canonical SMILES for N-(6-chloro-8-methylisoquinolin-1-yl)-4-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide is CCc1nnc(-c2ccc(C(=O)N(c3nccc4cc(Cl)cc(C)c34)[C@@H]3CCCNC3)c(F)c2)o1.
What is the InChIKey of N-(6-chloro-8-methylisoquinolin-1-yl)-4-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide?
The InChIKey is QPWKNTMQPQECAY-LJQANCHMSA-N. The full InChI is InChI=1S/C26H25ClFN5O2/c1-3-22-31-32-25(35-22)17-6-7-20(21(28)13-17)26(34)33(19-5-4-9-29-14-19)24-23-15(2)11-18(27)12-16(23)8-10-30-24/h6-8,10-13,19,29H,3-5,9,14H2,1-2H3/t19-/m1/s1.
What are the key properties of N-(6-chloro-8-methylisoquinolin-1-yl)-4-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide?
N-(6-chloro-8-methylisoquinolin-1-yl)-4-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 493.97 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-8-methylisoquinolin-1-yl)-4-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 172532310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).