N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide

C28H18ClF7N2O2 — CID 58920164

IUPACN-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESO=C(NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1ccc(Cl)cn1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C28H18ClF7N2O2/c29-20-10-12-24(37-16-20)26(15-17-5-2-1-3-6-17,19-7-4-8-21(14-19)40-28(34,35)36)38-25(39)18-9-11-23(30)22(13-18)27(31,32)33/h1-14,16H,15H2,(H,38,39)
InChIKeyQOHIOZDLEGJUAI-UHFFFAOYSA-N
MW582.90 g/mol
LogP7.71
Rot. Bonds7

About N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide

N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 58920164) has the molecular formula C28H18ClF7N2O2 and a molecular weight of 582.90 g/mol. Its IUPAC name is N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
PubChem CID58920164
Molecular FormulaC28H18ClF7N2O2
Molecular Weight582.90 g/mol
Exact Mass582.09
IUPAC NameN-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESO=C(NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1ccc(Cl)cn1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C28H18ClF7N2O2/c29-20-10-12-24(37-16-20)26(15-17-5-2-1-3-6-17,19-7-4-8-21(14-19)40-28(34,35)36)38-25(39)18-9-11-23(30)22(13-18)27(31,32)33/h1-14,16H,15H2,(H,38,39)
InChIKeyQOHIOZDLEGJUAI-UHFFFAOYSA-N
XLogP7.71
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.90
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 58920164) is N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is O=C(NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1ccc(Cl)cn1)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is QOHIOZDLEGJUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF7N2O2/c29-20-10-12-24(37-16-20)26(15-17-5-2-1-3-6-17,19-7-4-8-21(14-19)40-28(34,35)36)38-25(39)18-9-11-23(30)22(13-18)27(31,32)33/h1-14,16H,15H2,(H,38,39).
What are the key properties of N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 582.90 g/mol, XLogP of 7.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58920164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).