1-[2-[(2,4-difluorophenyl)methyl-(4-phenylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone

C31H27F5N2O2 — CID 123577082

IUPAC1-[2-[(2,4-difluorophenyl)methyl-(4-phenylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone
SMILESCC(=O)c1cc(Oc2ncccc2C(F)(F)F)ccc1N(Cc1ccc(F)cc1F)C(C)CCc1ccccc1
InChIInChI=1S/C31H27F5N2O2/c1-20(10-11-22-7-4-3-5-8-22)38(19-23-12-13-24(32)17-28(23)33)29-15-14-25(18-26(29)21(2)39)40-30-27(31(34,35)36)9-6-16-37-30/h3-9,12-18,20H,10-11,19H2,1-2H3
InChIKeyZEMZLECUERDUDH-UHFFFAOYSA-N
MW554.56 g/mol
LogP8.40
Rot. Bonds10

About 1-[2-[(2,4-difluorophenyl)methyl-(4-phenylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone

1-[2-[(2,4-difluorophenyl)methyl-(4-phenylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone (PubChem CID 123577082) has the molecular formula C31H27F5N2O2 and a molecular weight of 554.56 g/mol. Its IUPAC name is 1-[2-[(2,4-difluorophenyl)methyl-(4-phenylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(2,4-difluorophenyl)methyl-(4-phenylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone
PubChem CID123577082
Molecular FormulaC31H27F5N2O2
Molecular Weight554.56 g/mol
Exact Mass554.20
IUPAC Name1-[2-[(2,4-difluorophenyl)methyl-(4-phenylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone
SMILESCC(=O)c1cc(Oc2ncccc2C(F)(F)F)ccc1N(Cc1ccc(F)cc1F)C(C)CCc1ccccc1
InChIInChI=1S/C31H27F5N2O2/c1-20(10-11-22-7-4-3-5-8-22)38(19-23-12-13-24(32)17-28(23)33)29-15-14-25(18-26(29)21(2)39)40-30-27(31(34,35)36)9-6-16-37-30/h3-9,12-18,20H,10-11,19H2,1-2H3
InChIKeyZEMZLECUERDUDH-UHFFFAOYSA-N
XLogP8.40
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.56
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,4-difluorophenyl)methyl-(4-phenylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone?
The IUPAC name of 1-[2-[(2,4-difluorophenyl)methyl-(4-phenylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone (CID 123577082) is 1-[2-[(2,4-difluorophenyl)methyl-(4-phenylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[(2,4-difluorophenyl)methyl-(4-phenylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[(2,4-difluorophenyl)methyl-(4-phenylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone is CC(=O)c1cc(Oc2ncccc2C(F)(F)F)ccc1N(Cc1ccc(F)cc1F)C(C)CCc1ccccc1.
What is the InChIKey of 1-[2-[(2,4-difluorophenyl)methyl-(4-phenylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone?
The InChIKey is ZEMZLECUERDUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F5N2O2/c1-20(10-11-22-7-4-3-5-8-22)38(19-23-12-13-24(32)17-28(23)33)29-15-14-25(18-26(29)21(2)39)40-30-27(31(34,35)36)9-6-16-37-30/h3-9,12-18,20H,10-11,19H2,1-2H3.
What are the key properties of 1-[2-[(2,4-difluorophenyl)methyl-(4-phenylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone?
1-[2-[(2,4-difluorophenyl)methyl-(4-phenylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone has a molecular weight of 554.56 g/mol, XLogP of 8.40, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,4-difluorophenyl)methyl-(4-phenylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone is sourced from PubChem (CID 123577082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).