1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one

C26H35F2N3O — CID 160622024

IUPAC1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one
SMILESCc1ccc(N2C[C@H](CC(=O)CC3CCN(C(C)C)CC3)CC(F)(F)C2)c2cccnc12
InChIInChI=1S/C26H35F2N3O/c1-18(2)30-11-8-20(9-12-30)13-22(32)14-21-15-26(27,28)17-31(16-21)24-7-6-19(3)25-23(24)5-4-10-29-25/h4-7,10,18,20-21H,8-9,11-17H2,1-3H3/t21-/m1/s1
InChIKeyWWHNGSFIBIIHOS-OAQYLSRUSA-N
MW443.58 g/mol
LogP5.47
Rot. Bonds6

About 1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one

1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one (PubChem CID 160622024) has the molecular formula C26H35F2N3O and a molecular weight of 443.58 g/mol. Its IUPAC name is 1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one.

Molecular Properties

Compound Name1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one
PubChem CID160622024
Molecular FormulaC26H35F2N3O
Molecular Weight443.58 g/mol
Exact Mass443.27
IUPAC Name1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one
SMILESCc1ccc(N2C[C@H](CC(=O)CC3CCN(C(C)C)CC3)CC(F)(F)C2)c2cccnc12
InChIInChI=1S/C26H35F2N3O/c1-18(2)30-11-8-20(9-12-30)13-22(32)14-21-15-26(27,28)17-31(16-21)24-7-6-19(3)25-23(24)5-4-10-29-25/h4-7,10,18,20-21H,8-9,11-17H2,1-3H3/t21-/m1/s1
InChIKeyWWHNGSFIBIIHOS-OAQYLSRUSA-N
XLogP5.47
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.58
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one?
The IUPAC name of 1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one (CID 160622024) is 1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one.
What is the SMILES notation for 1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one?
The canonical SMILES for 1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one is Cc1ccc(N2C[C@H](CC(=O)CC3CCN(C(C)C)CC3)CC(F)(F)C2)c2cccnc12.
What is the InChIKey of 1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one?
The InChIKey is WWHNGSFIBIIHOS-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H35F2N3O/c1-18(2)30-11-8-20(9-12-30)13-22(32)14-21-15-26(27,28)17-31(16-21)24-7-6-19(3)25-23(24)5-4-10-29-25/h4-7,10,18,20-21H,8-9,11-17H2,1-3H3/t21-/m1/s1.
What are the key properties of 1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one?
1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one has a molecular weight of 443.58 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one is sourced from PubChem (CID 160622024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).