[4-[[3-(4-fluorooxan-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone

C25H22FN3O3 — CID 59326827

IUPAC[4-[[3-(4-fluorooxan-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone
SMILESCn1c(C(=O)c2ccc(Oc3ncccc3C3(F)CCOCC3)cc2)nc2ccccc21
InChIInChI=1S/C25H22FN3O3/c1-29-21-7-3-2-6-20(21)28-23(29)22(30)17-8-10-18(11-9-17)32-24-19(5-4-14-27-24)25(26)12-15-31-16-13-25/h2-11,14H,12-13,15-16H2,1H3
InChIKeyYJBIWAYKFLRZBO-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.97
Rot. Bonds5

About [4-[[3-(4-fluorooxan-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone

[4-[[3-(4-fluorooxan-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone (PubChem CID 59326827) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is [4-[[3-(4-fluorooxan-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone.

Molecular Properties

Compound Name[4-[[3-(4-fluorooxan-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone
PubChem CID59326827
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name[4-[[3-(4-fluorooxan-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone
SMILESCn1c(C(=O)c2ccc(Oc3ncccc3C3(F)CCOCC3)cc2)nc2ccccc21
InChIInChI=1S/C25H22FN3O3/c1-29-21-7-3-2-6-20(21)28-23(29)22(30)17-8-10-18(11-9-17)32-24-19(5-4-14-27-24)25(26)12-15-31-16-13-25/h2-11,14H,12-13,15-16H2,1H3
InChIKeyYJBIWAYKFLRZBO-UHFFFAOYSA-N
XLogP4.97
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-(4-fluorooxan-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone?
The IUPAC name of [4-[[3-(4-fluorooxan-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone (CID 59326827) is [4-[[3-(4-fluorooxan-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone.
What is the SMILES notation for [4-[[3-(4-fluorooxan-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone?
The canonical SMILES for [4-[[3-(4-fluorooxan-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone is Cn1c(C(=O)c2ccc(Oc3ncccc3C3(F)CCOCC3)cc2)nc2ccccc21.
What is the InChIKey of [4-[[3-(4-fluorooxan-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone?
The InChIKey is YJBIWAYKFLRZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-29-21-7-3-2-6-20(21)28-23(29)22(30)17-8-10-18(11-9-17)32-24-19(5-4-14-27-24)25(26)12-15-31-16-13-25/h2-11,14H,12-13,15-16H2,1H3.
What are the key properties of [4-[[3-(4-fluorooxan-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone?
[4-[[3-(4-fluorooxan-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone has a molecular weight of 431.47 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(4-fluorooxan-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone is sourced from PubChem (CID 59326827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).