N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine

C25H27F2N5O — CID 11744532

IUPACN-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine
SMILESCOc1ccc2ncc(F)c(CCN3CCC(NCc4nc5c(F)cccc5[nH]4)CC3)c2c1
InChIInChI=1S/C25H27F2N5O/c1-33-17-5-6-22-19(13-17)18(21(27)14-29-22)9-12-32-10-7-16(8-11-32)28-15-24-30-23-4-2-3-20(26)25(23)31-24/h2-6,13-14,16,28H,7-12,15H2,1H3,(H,30,31)
InChIKeyRIKAWVRQZGRWFR-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.19
Rot. Bonds7

About N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine

N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine (PubChem CID 11744532) has the molecular formula C25H27F2N5O and a molecular weight of 451.52 g/mol. Its IUPAC name is N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine
PubChem CID11744532
Molecular FormulaC25H27F2N5O
Molecular Weight451.52 g/mol
Exact Mass451.22
IUPAC NameN-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine
SMILESCOc1ccc2ncc(F)c(CCN3CCC(NCc4nc5c(F)cccc5[nH]4)CC3)c2c1
InChIInChI=1S/C25H27F2N5O/c1-33-17-5-6-22-19(13-17)18(21(27)14-29-22)9-12-32-10-7-16(8-11-32)28-15-24-30-23-4-2-3-20(26)25(23)31-24/h2-6,13-14,16,28H,7-12,15H2,1H3,(H,30,31)
InChIKeyRIKAWVRQZGRWFR-UHFFFAOYSA-N
XLogP4.19
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine?
The IUPAC name of N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine (CID 11744532) is N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine.
What is the SMILES notation for N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine?
The canonical SMILES for N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine is COc1ccc2ncc(F)c(CCN3CCC(NCc4nc5c(F)cccc5[nH]4)CC3)c2c1.
What is the InChIKey of N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine?
The InChIKey is RIKAWVRQZGRWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O/c1-33-17-5-6-22-19(13-17)18(21(27)14-29-22)9-12-32-10-7-16(8-11-32)28-15-24-30-23-4-2-3-20(26)25(23)31-24/h2-6,13-14,16,28H,7-12,15H2,1H3,(H,30,31).
What are the key properties of N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine?
N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine has a molecular weight of 451.52 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine is sourced from PubChem (CID 11744532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).