5-[6-[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]-5-methoxynaphthalen-1-yl]-2-(1,1-difluoroethyl)pyridine

C32H35F2NO2 — CID 139470624

IUPAC5-[6-[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]-5-methoxynaphthalen-1-yl]-2-(1,1-difluoroethyl)pyridine
SMILESCC[C@@H](C)O[C@@H](C)CCc1ccc(-c2ccc3c(-c4ccc(C(C)(F)F)nc4)cccc3c2OC)cc1
InChIInChI=1S/C32H35F2NO2/c1-6-21(2)37-22(3)10-11-23-12-14-24(15-13-23)27-17-18-28-26(8-7-9-29(28)31(27)36-5)25-16-19-30(35-20-25)32(4,33)34/h7-9,12-22H,6,10-11H2,1-5H3/t21-,22+/m1/s1
InChIKeyRTZWAHSAIVZBMG-YADHBBJMSA-N
MW503.63 g/mol
LogP8.83
Rot. Bonds10

About 5-[6-[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]-5-methoxynaphthalen-1-yl]-2-(1,1-difluoroethyl)pyridine

5-[6-[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]-5-methoxynaphthalen-1-yl]-2-(1,1-difluoroethyl)pyridine (PubChem CID 139470624) has the molecular formula C32H35F2NO2 and a molecular weight of 503.63 g/mol. Its IUPAC name is 5-[6-[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]-5-methoxynaphthalen-1-yl]-2-(1,1-difluoroethyl)pyridine.

Molecular Properties

Compound Name5-[6-[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]-5-methoxynaphthalen-1-yl]-2-(1,1-difluoroethyl)pyridine
PubChem CID139470624
Molecular FormulaC32H35F2NO2
Molecular Weight503.63 g/mol
Exact Mass503.26
IUPAC Name5-[6-[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]-5-methoxynaphthalen-1-yl]-2-(1,1-difluoroethyl)pyridine
SMILESCC[C@@H](C)O[C@@H](C)CCc1ccc(-c2ccc3c(-c4ccc(C(C)(F)F)nc4)cccc3c2OC)cc1
InChIInChI=1S/C32H35F2NO2/c1-6-21(2)37-22(3)10-11-23-12-14-24(15-13-23)27-17-18-28-26(8-7-9-29(28)31(27)36-5)25-16-19-30(35-20-25)32(4,33)34/h7-9,12-22H,6,10-11H2,1-5H3/t21-,22+/m1/s1
InChIKeyRTZWAHSAIVZBMG-YADHBBJMSA-N
XLogP8.83
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]-5-methoxynaphthalen-1-yl]-2-(1,1-difluoroethyl)pyridine?
The IUPAC name of 5-[6-[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]-5-methoxynaphthalen-1-yl]-2-(1,1-difluoroethyl)pyridine (CID 139470624) is 5-[6-[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]-5-methoxynaphthalen-1-yl]-2-(1,1-difluoroethyl)pyridine.
What is the SMILES notation for 5-[6-[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]-5-methoxynaphthalen-1-yl]-2-(1,1-difluoroethyl)pyridine?
The canonical SMILES for 5-[6-[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]-5-methoxynaphthalen-1-yl]-2-(1,1-difluoroethyl)pyridine is CC[C@@H](C)O[C@@H](C)CCc1ccc(-c2ccc3c(-c4ccc(C(C)(F)F)nc4)cccc3c2OC)cc1.
What is the InChIKey of 5-[6-[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]-5-methoxynaphthalen-1-yl]-2-(1,1-difluoroethyl)pyridine?
The InChIKey is RTZWAHSAIVZBMG-YADHBBJMSA-N. The full InChI is InChI=1S/C32H35F2NO2/c1-6-21(2)37-22(3)10-11-23-12-14-24(15-13-23)27-17-18-28-26(8-7-9-29(28)31(27)36-5)25-16-19-30(35-20-25)32(4,33)34/h7-9,12-22H,6,10-11H2,1-5H3/t21-,22+/m1/s1.
What are the key properties of 5-[6-[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]-5-methoxynaphthalen-1-yl]-2-(1,1-difluoroethyl)pyridine?
5-[6-[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]-5-methoxynaphthalen-1-yl]-2-(1,1-difluoroethyl)pyridine has a molecular weight of 503.63 g/mol, XLogP of 8.83, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]-5-methoxynaphthalen-1-yl]-2-(1,1-difluoroethyl)pyridine is sourced from PubChem (CID 139470624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).