4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]benzamide

C30H23F7N2O2 — CID 88973029

IUPAC4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]benzamide
SMILESCOc1cccc(C(Cc2ccccc2)(NC(=O)c2ccc(C(C)(F)F)c(F)c2)c2cc(F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C30H23F7N2O2/c1-28(33,34)23-12-11-19(13-24(23)32)27(40)39-29(17-18-7-4-3-5-8-18,25-9-6-10-26(38-25)41-2)20-14-21(30(35,36)37)16-22(31)15-20/h3-16H,17H2,1-2H3,(H,39,40)
InChIKeyDNXOBRHGBCPNNY-UHFFFAOYSA-N
MW576.51 g/mol
LogP7.42
Rot. Bonds8

About 4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]benzamide

4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]benzamide (PubChem CID 88973029) has the molecular formula C30H23F7N2O2 and a molecular weight of 576.51 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]benzamide.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]benzamide
PubChem CID88973029
Molecular FormulaC30H23F7N2O2
Molecular Weight576.51 g/mol
Exact Mass576.16
IUPAC Name4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]benzamide
SMILESCOc1cccc(C(Cc2ccccc2)(NC(=O)c2ccc(C(C)(F)F)c(F)c2)c2cc(F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C30H23F7N2O2/c1-28(33,34)23-12-11-19(13-24(23)32)27(40)39-29(17-18-7-4-3-5-8-18,25-9-6-10-26(38-25)41-2)20-14-21(30(35,36)37)16-22(31)15-20/h3-16H,17H2,1-2H3,(H,39,40)
InChIKeyDNXOBRHGBCPNNY-UHFFFAOYSA-N
XLogP7.42
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.51
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]benzamide?
The IUPAC name of 4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]benzamide (CID 88973029) is 4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]benzamide.
What is the SMILES notation for 4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]benzamide?
The canonical SMILES for 4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]benzamide is COc1cccc(C(Cc2ccccc2)(NC(=O)c2ccc(C(C)(F)F)c(F)c2)c2cc(F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]benzamide?
The InChIKey is DNXOBRHGBCPNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F7N2O2/c1-28(33,34)23-12-11-19(13-24(23)32)27(40)39-29(17-18-7-4-3-5-8-18,25-9-6-10-26(38-25)41-2)20-14-21(30(35,36)37)16-22(31)15-20/h3-16H,17H2,1-2H3,(H,39,40).
What are the key properties of 4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]benzamide?
4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]benzamide has a molecular weight of 576.51 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)-3-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]benzamide is sourced from PubChem (CID 88973029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).