5-[3-[3-(trifluoromethoxy)phenoxy]propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile

C26H19F9N2O2 — CID 44524650

IUPAC5-[3-[3-(trifluoromethoxy)phenoxy]propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(N(CCCOc2cccc(OC(F)(F)F)c2)Cc2ccccc2C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C26H19F9N2O2/c27-24(28,29)22-8-2-1-5-17(22)16-37(19-9-10-23(25(30,31)32)18(13-19)15-36)11-4-12-38-20-6-3-7-21(14-20)39-26(33,34)35/h1-3,5-10,13-14H,4,11-12,16H2
InChIKeyHSMBCGAYAWYMJJ-UHFFFAOYSA-N
MW562.43 g/mol
LogP7.97
Rot. Bonds9

About 5-[3-[3-(trifluoromethoxy)phenoxy]propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile

5-[3-[3-(trifluoromethoxy)phenoxy]propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 44524650) has the molecular formula C26H19F9N2O2 and a molecular weight of 562.43 g/mol. Its IUPAC name is 5-[3-[3-(trifluoromethoxy)phenoxy]propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[3-[3-(trifluoromethoxy)phenoxy]propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID44524650
Molecular FormulaC26H19F9N2O2
Molecular Weight562.43 g/mol
Exact Mass562.13
IUPAC Name5-[3-[3-(trifluoromethoxy)phenoxy]propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(N(CCCOc2cccc(OC(F)(F)F)c2)Cc2ccccc2C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C26H19F9N2O2/c27-24(28,29)22-8-2-1-5-17(22)16-37(19-9-10-23(25(30,31)32)18(13-19)15-36)11-4-12-38-20-6-3-7-21(14-20)39-26(33,34)35/h1-3,5-10,13-14H,4,11-12,16H2
InChIKeyHSMBCGAYAWYMJJ-UHFFFAOYSA-N
XLogP7.97
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.43
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-Chlorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44524661
4-[2-(4-Chloro-3-fluorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44524665
4-[2-(4-Cyanophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44524667
N-[4-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]phenyl]acetamide
CID 44524670
N-[4-[4-[3-cyano-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]butanamide
CID 44525573
N-[4-[3-[4-cyano-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide
CID 44528849
N-[4-[3-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propoxy]phenyl]butanamide
CID 44528868
4-[2-[4-(3-Oxobutyl)phenoxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44529168
US9809583, Example 28
CID 126600158
US9809583, Example 13
CID 126600254
Preparation of t-butyl(4-hydroxybenzyl)carbamate
CID 126600385
US9809583, Example 19
CID 126600415

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(trifluoromethoxy)phenoxy]propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[3-[3-(trifluoromethoxy)phenoxy]propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile (CID 44524650) is 5-[3-[3-(trifluoromethoxy)phenoxy]propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[3-[3-(trifluoromethoxy)phenoxy]propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[3-[3-(trifluoromethoxy)phenoxy]propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile is N#Cc1cc(N(CCCOc2cccc(OC(F)(F)F)c2)Cc2ccccc2C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of 5-[3-[3-(trifluoromethoxy)phenoxy]propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is HSMBCGAYAWYMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F9N2O2/c27-24(28,29)22-8-2-1-5-17(22)16-37(19-9-10-23(25(30,31)32)18(13-19)15-36)11-4-12-38-20-6-3-7-21(14-20)39-26(33,34)35/h1-3,5-10,13-14H,4,11-12,16H2.
What are the key properties of 5-[3-[3-(trifluoromethoxy)phenoxy]propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
5-[3-[3-(trifluoromethoxy)phenoxy]propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 562.43 g/mol, XLogP of 7.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(trifluoromethoxy)phenoxy]propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 44524650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).