5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[(4-fluorophenyl)methylsulfonyl]pyridine

C27H21F5N2O4S — CID 70066969

IUPAC5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[(4-fluorophenyl)methylsulfonyl]pyridine
SMILESO=S(=O)(Cc1ccc(F)cc1)c1ccc(C(Cc2ccncc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIInChI=1S/C27H21F5N2O4S/c28-21-5-1-18(2-6-21)16-39(35,36)25-8-4-20(15-34-25)22(13-17-9-11-33-12-10-17)19-3-7-23(37-26(29)30)24(14-19)38-27(31)32/h1-12,14-15,22,26-27H,13,16H2
InChIKeyHCWRZDODESOIOM-UHFFFAOYSA-N
MW564.53 g/mol
LogP6.17
Rot. Bonds11

About 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[(4-fluorophenyl)methylsulfonyl]pyridine

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[(4-fluorophenyl)methylsulfonyl]pyridine (PubChem CID 70066969) has the molecular formula C27H21F5N2O4S and a molecular weight of 564.53 g/mol. Its IUPAC name is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[(4-fluorophenyl)methylsulfonyl]pyridine.

Molecular Properties

Compound Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[(4-fluorophenyl)methylsulfonyl]pyridine
PubChem CID70066969
Molecular FormulaC27H21F5N2O4S
Molecular Weight564.53 g/mol
Exact Mass564.11
IUPAC Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[(4-fluorophenyl)methylsulfonyl]pyridine
SMILESO=S(=O)(Cc1ccc(F)cc1)c1ccc(C(Cc2ccncc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIInChI=1S/C27H21F5N2O4S/c28-21-5-1-18(2-6-21)16-39(35,36)25-8-4-20(15-34-25)22(13-17-9-11-33-12-10-17)19-3-7-23(37-26(29)30)24(14-19)38-27(31)32/h1-12,14-15,22,26-27H,13,16H2
InChIKeyHCWRZDODESOIOM-UHFFFAOYSA-N
XLogP6.17
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.53
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[(4-fluorophenyl)methylsulfonyl]pyridine?
The IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[(4-fluorophenyl)methylsulfonyl]pyridine (CID 70066969) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[(4-fluorophenyl)methylsulfonyl]pyridine.
What is the SMILES notation for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[(4-fluorophenyl)methylsulfonyl]pyridine?
The canonical SMILES for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[(4-fluorophenyl)methylsulfonyl]pyridine is O=S(=O)(Cc1ccc(F)cc1)c1ccc(C(Cc2ccncc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1.
What is the InChIKey of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[(4-fluorophenyl)methylsulfonyl]pyridine?
The InChIKey is HCWRZDODESOIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F5N2O4S/c28-21-5-1-18(2-6-21)16-39(35,36)25-8-4-20(15-34-25)22(13-17-9-11-33-12-10-17)19-3-7-23(37-26(29)30)24(14-19)38-27(31)32/h1-12,14-15,22,26-27H,13,16H2.
What are the key properties of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[(4-fluorophenyl)methylsulfonyl]pyridine?
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[(4-fluorophenyl)methylsulfonyl]pyridine has a molecular weight of 564.53 g/mol, XLogP of 6.17, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[(4-fluorophenyl)methylsulfonyl]pyridine is sourced from PubChem (CID 70066969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).