4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]phenyl]-1-[6-[3-(2,6-difluorophenyl)propyl]-3-methyl-2-pyridinyl]butan-1-one

C34H33F4NO — CID 123290681

IUPAC4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]phenyl]-1-[6-[3-(2,6-difluorophenyl)propyl]-3-methyl-2-pyridinyl]butan-1-one
SMILESCc1ccc(CCCc2c(F)cccc2F)nc1C(=O)CCCc1ccc(Cc2ccc(C(C)(F)F)cc2)cc1
InChIInChI=1S/C34H33F4NO/c1-23-12-21-28(7-4-8-29-30(35)9-5-10-31(29)36)39-33(23)32(40)11-3-6-24-13-15-25(16-14-24)22-26-17-19-27(20-18-26)34(2,37)38/h5,9-10,12-21H,3-4,6-8,11,22H2,1-2H3
InChIKeyGKBBMNXVSCPMJR-UHFFFAOYSA-N
MW547.64 g/mol
LogP8.75
Rot. Bonds12

About 4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]phenyl]-1-[6-[3-(2,6-difluorophenyl)propyl]-3-methyl-2-pyridinyl]butan-1-one

4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]phenyl]-1-[6-[3-(2,6-difluorophenyl)propyl]-3-methyl-2-pyridinyl]butan-1-one (PubChem CID 123290681) has the molecular formula C34H33F4NO and a molecular weight of 547.64 g/mol. Its IUPAC name is 4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]phenyl]-1-[6-[3-(2,6-difluorophenyl)propyl]-3-methyl-2-pyridinyl]butan-1-one.

Molecular Properties

Compound Name4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]phenyl]-1-[6-[3-(2,6-difluorophenyl)propyl]-3-methyl-2-pyridinyl]butan-1-one
PubChem CID123290681
Molecular FormulaC34H33F4NO
Molecular Weight547.64 g/mol
Exact Mass547.25
IUPAC Name4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]phenyl]-1-[6-[3-(2,6-difluorophenyl)propyl]-3-methyl-2-pyridinyl]butan-1-one
SMILESCc1ccc(CCCc2c(F)cccc2F)nc1C(=O)CCCc1ccc(Cc2ccc(C(C)(F)F)cc2)cc1
InChIInChI=1S/C34H33F4NO/c1-23-12-21-28(7-4-8-29-30(35)9-5-10-31(29)36)39-33(23)32(40)11-3-6-24-13-15-25(16-14-24)22-26-17-19-27(20-18-26)34(2,37)38/h5,9-10,12-21H,3-4,6-8,11,22H2,1-2H3
InChIKeyGKBBMNXVSCPMJR-UHFFFAOYSA-N
XLogP8.75
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.64
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]phenyl]-1-[6-[3-(2,6-difluorophenyl)propyl]-3-methyl-2-pyridinyl]butan-1-one?
The IUPAC name of 4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]phenyl]-1-[6-[3-(2,6-difluorophenyl)propyl]-3-methyl-2-pyridinyl]butan-1-one (CID 123290681) is 4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]phenyl]-1-[6-[3-(2,6-difluorophenyl)propyl]-3-methyl-2-pyridinyl]butan-1-one.
What is the SMILES notation for 4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]phenyl]-1-[6-[3-(2,6-difluorophenyl)propyl]-3-methyl-2-pyridinyl]butan-1-one?
The canonical SMILES for 4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]phenyl]-1-[6-[3-(2,6-difluorophenyl)propyl]-3-methyl-2-pyridinyl]butan-1-one is Cc1ccc(CCCc2c(F)cccc2F)nc1C(=O)CCCc1ccc(Cc2ccc(C(C)(F)F)cc2)cc1.
What is the InChIKey of 4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]phenyl]-1-[6-[3-(2,6-difluorophenyl)propyl]-3-methyl-2-pyridinyl]butan-1-one?
The InChIKey is GKBBMNXVSCPMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F4NO/c1-23-12-21-28(7-4-8-29-30(35)9-5-10-31(29)36)39-33(23)32(40)11-3-6-24-13-15-25(16-14-24)22-26-17-19-27(20-18-26)34(2,37)38/h5,9-10,12-21H,3-4,6-8,11,22H2,1-2H3.
What are the key properties of 4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]phenyl]-1-[6-[3-(2,6-difluorophenyl)propyl]-3-methyl-2-pyridinyl]butan-1-one?
4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]phenyl]-1-[6-[3-(2,6-difluorophenyl)propyl]-3-methyl-2-pyridinyl]butan-1-one has a molecular weight of 547.64 g/mol, XLogP of 8.75, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]phenyl]-1-[6-[3-(2,6-difluorophenyl)propyl]-3-methyl-2-pyridinyl]butan-1-one is sourced from PubChem (CID 123290681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).