N-[2,2-difluoro-1-[2-methyl-3-(trifluoromethoxy)phenyl]-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]benzamide

C30H21F8NO3 — CID 140515161

IUPACN-[2,2-difluoro-1-[2-methyl-3-(trifluoromethoxy)phenyl]-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
SMILESCc1c(OC(F)(F)F)cccc1C(NC(=O)c1ccccc1)(c1cccc(OC(F)(F)F)c1)C(F)(F)c1ccccc1
InChIInChI=1S/C30H21F8NO3/c1-19-24(16-9-17-25(19)42-30(36,37)38)27(28(31,32)21-12-6-3-7-13-21,39-26(40)20-10-4-2-5-11-20)22-14-8-15-23(18-22)41-29(33,34)35/h2-18H,1H3,(H,39,40)
InChIKeyVUGBPGWXXCTVFG-UHFFFAOYSA-N
MW595.49 g/mol
LogP8.26
Rot. Bonds8

About N-[2,2-difluoro-1-[2-methyl-3-(trifluoromethoxy)phenyl]-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]benzamide

N-[2,2-difluoro-1-[2-methyl-3-(trifluoromethoxy)phenyl]-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]benzamide (PubChem CID 140515161) has the molecular formula C30H21F8NO3 and a molecular weight of 595.49 g/mol. Its IUPAC name is N-[2,2-difluoro-1-[2-methyl-3-(trifluoromethoxy)phenyl]-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2,2-difluoro-1-[2-methyl-3-(trifluoromethoxy)phenyl]-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
PubChem CID140515161
Molecular FormulaC30H21F8NO3
Molecular Weight595.49 g/mol
Exact Mass595.14
IUPAC NameN-[2,2-difluoro-1-[2-methyl-3-(trifluoromethoxy)phenyl]-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
SMILESCc1c(OC(F)(F)F)cccc1C(NC(=O)c1ccccc1)(c1cccc(OC(F)(F)F)c1)C(F)(F)c1ccccc1
InChIInChI=1S/C30H21F8NO3/c1-19-24(16-9-17-25(19)42-30(36,37)38)27(28(31,32)21-12-6-3-7-13-21,39-26(40)20-10-4-2-5-11-20)22-14-8-15-23(18-22)41-29(33,34)35/h2-18H,1H3,(H,39,40)
InChIKeyVUGBPGWXXCTVFG-UHFFFAOYSA-N
XLogP8.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.49
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-1-[2-methyl-3-(trifluoromethoxy)phenyl]-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
The IUPAC name of N-[2,2-difluoro-1-[2-methyl-3-(trifluoromethoxy)phenyl]-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]benzamide (CID 140515161) is N-[2,2-difluoro-1-[2-methyl-3-(trifluoromethoxy)phenyl]-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]benzamide.
What is the SMILES notation for N-[2,2-difluoro-1-[2-methyl-3-(trifluoromethoxy)phenyl]-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
The canonical SMILES for N-[2,2-difluoro-1-[2-methyl-3-(trifluoromethoxy)phenyl]-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]benzamide is Cc1c(OC(F)(F)F)cccc1C(NC(=O)c1ccccc1)(c1cccc(OC(F)(F)F)c1)C(F)(F)c1ccccc1.
What is the InChIKey of N-[2,2-difluoro-1-[2-methyl-3-(trifluoromethoxy)phenyl]-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
The InChIKey is VUGBPGWXXCTVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F8NO3/c1-19-24(16-9-17-25(19)42-30(36,37)38)27(28(31,32)21-12-6-3-7-13-21,39-26(40)20-10-4-2-5-11-20)22-14-8-15-23(18-22)41-29(33,34)35/h2-18H,1H3,(H,39,40).
What are the key properties of N-[2,2-difluoro-1-[2-methyl-3-(trifluoromethoxy)phenyl]-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
N-[2,2-difluoro-1-[2-methyl-3-(trifluoromethoxy)phenyl]-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]benzamide has a molecular weight of 595.49 g/mol, XLogP of 8.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-1-[2-methyl-3-(trifluoromethoxy)phenyl]-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]benzamide is sourced from PubChem (CID 140515161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).