2-[2-fluoro-4-[6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazol-2-yl]phenyl]-6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazole

C34H39FN6O2 — CID 138648908

IUPAC2-[2-fluoro-4-[6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazol-2-yl]phenyl]-6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazole
SMILESCN1CCC(COc2ccc3nc(-c4ccc(-c5nc6ccc(OCC7CCN(C)CC7)cc6[nH]5)c(F)c4)[nH]c3c2)CC1
InChIInChI=1S/C34H39FN6O2/c1-40-13-9-22(10-14-40)20-42-25-4-7-29-31(18-25)38-33(36-29)24-3-6-27(28(35)17-24)34-37-30-8-5-26(19-32(30)39-34)43-21-23-11-15-41(2)16-12-23/h3-8,17-19,22-23H,9-16,20-21H2,1-2H3,(H,36,38)(H,37,39)
InChIKeyQCXSAVNFLVQCFU-UHFFFAOYSA-N
MW582.72 g/mol
LogP6.35
Rot. Bonds8

About 2-[2-fluoro-4-[6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazol-2-yl]phenyl]-6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazole

2-[2-fluoro-4-[6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazol-2-yl]phenyl]-6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazole (PubChem CID 138648908) has the molecular formula C34H39FN6O2 and a molecular weight of 582.72 g/mol. Its IUPAC name is 2-[2-fluoro-4-[6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazol-2-yl]phenyl]-6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-fluoro-4-[6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazol-2-yl]phenyl]-6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazole
PubChem CID138648908
Molecular FormulaC34H39FN6O2
Molecular Weight582.72 g/mol
Exact Mass582.31
IUPAC Name2-[2-fluoro-4-[6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazol-2-yl]phenyl]-6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazole
SMILESCN1CCC(COc2ccc3nc(-c4ccc(-c5nc6ccc(OCC7CCN(C)CC7)cc6[nH]5)c(F)c4)[nH]c3c2)CC1
InChIInChI=1S/C34H39FN6O2/c1-40-13-9-22(10-14-40)20-42-25-4-7-29-31(18-25)38-33(36-29)24-3-6-27(28(35)17-24)34-37-30-8-5-26(19-32(30)39-34)43-21-23-11-15-41(2)16-12-23/h3-8,17-19,22-23H,9-16,20-21H2,1-2H3,(H,36,38)(H,37,39)
InChIKeyQCXSAVNFLVQCFU-UHFFFAOYSA-N
XLogP6.35
TPSA82.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazol-2-yl]phenyl]-6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazole?
The IUPAC name of 2-[2-fluoro-4-[6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazol-2-yl]phenyl]-6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazole (CID 138648908) is 2-[2-fluoro-4-[6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazol-2-yl]phenyl]-6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazole.
What is the SMILES notation for 2-[2-fluoro-4-[6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazol-2-yl]phenyl]-6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazole?
The canonical SMILES for 2-[2-fluoro-4-[6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazol-2-yl]phenyl]-6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazole is CN1CCC(COc2ccc3nc(-c4ccc(-c5nc6ccc(OCC7CCN(C)CC7)cc6[nH]5)c(F)c4)[nH]c3c2)CC1.
What is the InChIKey of 2-[2-fluoro-4-[6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazol-2-yl]phenyl]-6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazole?
The InChIKey is QCXSAVNFLVQCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN6O2/c1-40-13-9-22(10-14-40)20-42-25-4-7-29-31(18-25)38-33(36-29)24-3-6-27(28(35)17-24)34-37-30-8-5-26(19-32(30)39-34)43-21-23-11-15-41(2)16-12-23/h3-8,17-19,22-23H,9-16,20-21H2,1-2H3,(H,36,38)(H,37,39).
What are the key properties of 2-[2-fluoro-4-[6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazol-2-yl]phenyl]-6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazole?
2-[2-fluoro-4-[6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazol-2-yl]phenyl]-6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazole has a molecular weight of 582.72 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazol-2-yl]phenyl]-6-[(1-methylpiperidin-4-yl)methoxy]-1H-benzimidazole is sourced from PubChem (CID 138648908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).