N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]butanamide;N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-methylbutanamide;2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-(pyridin-3-ylmethyl)butanamide

C54H52Cl3F9N4O6 — CID 158539782

IUPACN-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]butanamide;N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-methylbutanamide;2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-(pyridin-3-ylmethyl)butanamide
SMILESCCC(Oc1ccc(Cl)c(C(F)(F)F)c1)C(=O)N(C)Cc1ccccc1.CCC(Oc1ccc(Cl)c(C(F)(F)F)c1)C(=O)NCc1ccccc1.CCC(Oc1ccc(Cl)c(C(F)(F)F)c1)C(=O)NCc1cccnc1
InChIInChI=1S/C19H19ClF3NO2.C18H17ClF3NO2.C17H16ClF3N2O2/c1-3-17(18(25)24(2)12-13-7-5-4-6-8-13)26-14-9-10-16(20)15(11-14)19(21,22)23;1-2-16(17(24)23-11-12-6-4-3-5-7-12)25-13-8-9-15(19)14(10-13)18(20,21)22;1-2-15(16(24)23-10-11-4-3-7-22-9-11)25-12-5-6-14(18)13(8-12)17(19,20)21/h4-11,17H,3,12H2,1-2H3;3-10,16H,2,11H2,1H3,(H,23,24);3-9,15H,2,10H2,1H3,(H,23,24)
InChIKeyHOJMOEWRDVFUJM-UHFFFAOYSA-N
MW1130.37 g/mol
LogP14.23
Rot. Bonds18

About N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]butanamide;N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-methylbutanamide;2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-(pyridin-3-ylmethyl)butanamide

N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]butanamide;N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-methylbutanamide;2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 158539782) has the molecular formula C54H52Cl3F9N4O6 and a molecular weight of 1130.37 g/mol. Its IUPAC name is N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]butanamide;N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-methylbutanamide;2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound NameN-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]butanamide;N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-methylbutanamide;2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-(pyridin-3-ylmethyl)butanamide
PubChem CID158539782
Molecular FormulaC54H52Cl3F9N4O6
Molecular Weight1130.37 g/mol
Exact Mass1128.28
IUPAC NameN-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]butanamide;N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-methylbutanamide;2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-(pyridin-3-ylmethyl)butanamide
SMILESCCC(Oc1ccc(Cl)c(C(F)(F)F)c1)C(=O)N(C)Cc1ccccc1.CCC(Oc1ccc(Cl)c(C(F)(F)F)c1)C(=O)NCc1ccccc1.CCC(Oc1ccc(Cl)c(C(F)(F)F)c1)C(=O)NCc1cccnc1
InChIInChI=1S/C19H19ClF3NO2.C18H17ClF3NO2.C17H16ClF3N2O2/c1-3-17(18(25)24(2)12-13-7-5-4-6-8-13)26-14-9-10-16(20)15(11-14)19(21,22)23;1-2-16(17(24)23-11-12-6-4-3-5-7-12)25-13-8-9-15(19)14(10-13)18(20,21)22;1-2-15(16(24)23-10-11-4-3-7-22-9-11)25-12-5-6-14(18)13(8-12)17(19,20)21/h4-11,17H,3,12H2,1-2H3;3-10,16H,2,11H2,1H3,(H,23,24);3-9,15H,2,10H2,1H3,(H,23,24)
InChIKeyHOJMOEWRDVFUJM-UHFFFAOYSA-N
XLogP14.23
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001130.37
LogP ≤ 514.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chloro-3-methylphenoxy)-N-4-pyridinylpropanamide
CID 2995692
2-(4-chloro-3-methylphenoxy)-N-(pyridin-4-ylmethyl)acetamide
CID 831609
2-(4-chloro-3-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 831717
2-(4-chloro-2-methylphenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 2862773
2-(4-chloro-3-methylphenoxy)-N-(3-(6-oxo-3-(pyridin-4-yl)pyridazin-1(6H)-yl)propyl)acetamide
CID 42144290
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 10055577
2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-(pyridin-3-ylmethyl)butanamide
CID 13342512
N-(4-pyridylmethyl)-2-(4-chloro-3-trifluoromethylphenoxy)-butyramide
CID 13342513
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 69416420
2-[3-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 91000837
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-(3-pyridin-3-ylpropyl)butanamide
CID 138736177
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 154698441

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]butanamide;N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-methylbutanamide;2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]butanamide;N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-methylbutanamide;2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-(pyridin-3-ylmethyl)butanamide (CID 158539782) is N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]butanamide;N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-methylbutanamide;2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]butanamide;N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-methylbutanamide;2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]butanamide;N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-methylbutanamide;2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-(pyridin-3-ylmethyl)butanamide is CCC(Oc1ccc(Cl)c(C(F)(F)F)c1)C(=O)N(C)Cc1ccccc1.CCC(Oc1ccc(Cl)c(C(F)(F)F)c1)C(=O)NCc1ccccc1.CCC(Oc1ccc(Cl)c(C(F)(F)F)c1)C(=O)NCc1cccnc1.
What is the InChIKey of N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]butanamide;N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-methylbutanamide;2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is HOJMOEWRDVFUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NO2.C18H17ClF3NO2.C17H16ClF3N2O2/c1-3-17(18(25)24(2)12-13-7-5-4-6-8-13)26-14-9-10-16(20)15(11-14)19(21,22)23;1-2-16(17(24)23-11-12-6-4-3-5-7-12)25-13-8-9-15(19)14(10-13)18(20,21)22;1-2-15(16(24)23-10-11-4-3-7-22-9-11)25-12-5-6-14(18)13(8-12)17(19,20)21/h4-11,17H,3,12H2,1-2H3;3-10,16H,2,11H2,1H3,(H,23,24);3-9,15H,2,10H2,1H3,(H,23,24).
What are the key properties of N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]butanamide;N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-methylbutanamide;2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-(pyridin-3-ylmethyl)butanamide?
N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]butanamide;N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-methylbutanamide;2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 1130.37 g/mol, XLogP of 14.23, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]butanamide;N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-methylbutanamide;2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 158539782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).