2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide

C29H27ClF3NO2 — CID 18987486

IUPAC2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)Cc1oc2ccc(Cl)cc2c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C29H27ClF3NO2/c1-16(2)19-9-7-10-20(17(3)4)28(19)34-26(35)15-25-27(22-14-18(30)12-13-24(22)36-25)21-8-5-6-11-23(21)29(31,32)33/h5-14,16-17H,15H2,1-4H3,(H,34,35)
InChIKeyLBFOWZDDHKOJAV-UHFFFAOYSA-N
MW513.99 g/mol
LogP9.20
Rot. Bonds6

About 2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide

2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 18987486) has the molecular formula C29H27ClF3NO2 and a molecular weight of 513.99 g/mol. Its IUPAC name is 2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID18987486
Molecular FormulaC29H27ClF3NO2
Molecular Weight513.99 g/mol
Exact Mass513.17
IUPAC Name2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)Cc1oc2ccc(Cl)cc2c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C29H27ClF3NO2/c1-16(2)19-9-7-10-20(17(3)4)28(19)34-26(35)15-25-27(22-14-18(30)12-13-24(22)36-25)21-8-5-6-11-23(21)29(31,32)33/h5-14,16-17H,15H2,1-4H3,(H,34,35)
InChIKeyLBFOWZDDHKOJAV-UHFFFAOYSA-N
XLogP9.20
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.99
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of 2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide (CID 18987486) is 2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for 2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1cccc(C(C)C)c1NC(=O)Cc1oc2ccc(Cl)cc2c1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is LBFOWZDDHKOJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3NO2/c1-16(2)19-9-7-10-20(17(3)4)28(19)34-26(35)15-25-27(22-14-18(30)12-13-24(22)36-25)21-8-5-6-11-23(21)29(31,32)33/h5-14,16-17H,15H2,1-4H3,(H,34,35).
What are the key properties of 2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?
2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 513.99 g/mol, XLogP of 9.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 18987486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).