N-[2-(3,4-difluorophenyl)-1-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide

C36H21F13N2O2 — CID 58921503

IUPACN-[2-(3,4-difluorophenyl)-1-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESO=C(NC(Cc1ccc(F)c(F)c1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cc2ccc(F)c(F)c2)cn1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C36H21F13N2O2/c37-23-13-22(14-24(15-23)53-36(48,49)33(43)44)34(16-19-2-6-28(40)30(42)11-19,51-32(52)21-4-7-26(38)25(12-21)35(45,46)47)31-8-3-20(17-50-31)9-18-1-5-27(39)29(41)10-18/h1-8,10-15,17,33H,9,16H2,(H,51,52)
InChIKeyUOYUZMVYNFPLTG-UHFFFAOYSA-N
MW760.55 g/mol
LogP9.68
Rot. Bonds11

About N-[2-(3,4-difluorophenyl)-1-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide

N-[2-(3,4-difluorophenyl)-1-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 58921503) has the molecular formula C36H21F13N2O2 and a molecular weight of 760.55 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)-1-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)-1-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
PubChem CID58921503
Molecular FormulaC36H21F13N2O2
Molecular Weight760.55 g/mol
Exact Mass760.14
IUPAC NameN-[2-(3,4-difluorophenyl)-1-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESO=C(NC(Cc1ccc(F)c(F)c1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cc2ccc(F)c(F)c2)cn1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C36H21F13N2O2/c37-23-13-22(14-24(15-23)53-36(48,49)33(43)44)34(16-19-2-6-28(40)30(42)11-19,51-32(52)21-4-7-26(38)25(12-21)35(45,46)47)31-8-3-20(17-50-31)9-18-1-5-27(39)29(41)10-18/h1-8,10-15,17,33H,9,16H2,(H,51,52)
InChIKeyUOYUZMVYNFPLTG-UHFFFAOYSA-N
XLogP9.68
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.55
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)-1-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(3,4-difluorophenyl)-1-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 58921503) is N-[2-(3,4-difluorophenyl)-1-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)-1-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(3,4-difluorophenyl)-1-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is O=C(NC(Cc1ccc(F)c(F)c1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cc2ccc(F)c(F)c2)cn1)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[2-(3,4-difluorophenyl)-1-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is UOYUZMVYNFPLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21F13N2O2/c37-23-13-22(14-24(15-23)53-36(48,49)33(43)44)34(16-19-2-6-28(40)30(42)11-19,51-32(52)21-4-7-26(38)25(12-21)35(45,46)47)31-8-3-20(17-50-31)9-18-1-5-27(39)29(41)10-18/h1-8,10-15,17,33H,9,16H2,(H,51,52).
What are the key properties of N-[2-(3,4-difluorophenyl)-1-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
N-[2-(3,4-difluorophenyl)-1-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 760.55 g/mol, XLogP of 9.68, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenyl)-1-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58921503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).