2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine

C30H27F6NO — CID 139873534

IUPAC2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine
SMILESCCCc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C30H27F6NO/c1-2-3-20-6-12-24(37-17-20)11-5-19-7-13-25-23(14-19)10-9-22(28(25)33)8-4-21-15-26(31)29(27(32)16-21)38-18-30(34,35)36/h6-7,9-10,12-17H,2-5,8,11,18H2,1H3
InChIKeyMUSVIIHFCFIEIW-UHFFFAOYSA-N
MW531.54 g/mol
LogP8.12
Rot. Bonds10

About 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine

2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine (PubChem CID 139873534) has the molecular formula C30H27F6NO and a molecular weight of 531.54 g/mol. Its IUPAC name is 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine.

Molecular Properties

Compound Name2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine
PubChem CID139873534
Molecular FormulaC30H27F6NO
Molecular Weight531.54 g/mol
Exact Mass531.20
IUPAC Name2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine
SMILESCCCc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C30H27F6NO/c1-2-3-20-6-12-24(37-17-20)11-5-19-7-13-25-23(14-19)10-9-22(28(25)33)8-4-21-15-26(31)29(27(32)16-21)38-18-30(34,35)36/h6-7,9-10,12-17H,2-5,8,11,18H2,1H3
InChIKeyMUSVIIHFCFIEIW-UHFFFAOYSA-N
XLogP8.12
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine?
The IUPAC name of 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine (CID 139873534) is 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine.
What is the SMILES notation for 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine?
The canonical SMILES for 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine is CCCc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)nc1.
What is the InChIKey of 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine?
The InChIKey is MUSVIIHFCFIEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F6NO/c1-2-3-20-6-12-24(37-17-20)11-5-19-7-13-25-23(14-19)10-9-22(28(25)33)8-4-21-15-26(31)29(27(32)16-21)38-18-30(34,35)36/h6-7,9-10,12-17H,2-5,8,11,18H2,1H3.
What are the key properties of 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine?
2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine has a molecular weight of 531.54 g/mol, XLogP of 8.12, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine is sourced from PubChem (CID 139873534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).