N-[3-(4-amino-4-oxobutan-2-yl)-4-fluorophenyl]-4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide

C28H25F5N2O3 — CID 162720897

IUPACN-[3-(4-amino-4-oxobutan-2-yl)-4-fluorophenyl]-4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
SMILESCc1cc(F)ccc1Oc1cc(C2CC2)c(C(F)(F)F)cc1C(=O)Nc1ccc(F)c(C(C)CC(N)=O)c1
InChIInChI=1S/C28H25F5N2O3/c1-14(10-26(34)36)19-11-18(6-7-23(19)30)35-27(37)21-12-22(28(31,32)33)20(16-3-4-16)13-25(21)38-24-8-5-17(29)9-15(24)2/h5-9,11-14,16H,3-4,10H2,1-2H3,(H2,34,36)(H,35,37)
InChIKeyZXOOVGVICIVWHA-UHFFFAOYSA-N
MW532.51 g/mol
LogP7.19
Rot. Bonds8

About N-[3-(4-amino-4-oxobutan-2-yl)-4-fluorophenyl]-4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide

N-[3-(4-amino-4-oxobutan-2-yl)-4-fluorophenyl]-4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide (PubChem CID 162720897) has the molecular formula C28H25F5N2O3 and a molecular weight of 532.51 g/mol. Its IUPAC name is N-[3-(4-amino-4-oxobutan-2-yl)-4-fluorophenyl]-4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(4-amino-4-oxobutan-2-yl)-4-fluorophenyl]-4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
PubChem CID162720897
Molecular FormulaC28H25F5N2O3
Molecular Weight532.51 g/mol
Exact Mass532.18
IUPAC NameN-[3-(4-amino-4-oxobutan-2-yl)-4-fluorophenyl]-4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
SMILESCc1cc(F)ccc1Oc1cc(C2CC2)c(C(F)(F)F)cc1C(=O)Nc1ccc(F)c(C(C)CC(N)=O)c1
InChIInChI=1S/C28H25F5N2O3/c1-14(10-26(34)36)19-11-18(6-7-23(19)30)35-27(37)21-12-22(28(31,32)33)20(16-3-4-16)13-25(21)38-24-8-5-17(29)9-15(24)2/h5-9,11-14,16H,3-4,10H2,1-2H3,(H2,34,36)(H,35,37)
InChIKeyZXOOVGVICIVWHA-UHFFFAOYSA-N
XLogP7.19
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.51
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(2-amino-1-fluoroethyl)-4-fluorophenyl]-4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 162720858
4-cyclopropyl-N-[4-(1-fluoro-2-hydroxyethoxy)phenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 169079462
ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate
CID 163361474
4-cyclopropyl-N-[3-(2,3-dihydroxypropoxy)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 170243886
methyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate
CID 163361451
2-[4-cyclopropyl-5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]-2-oxoacetic acid
CID 162720888
4-cyclopropyl-N-[4-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 170243865
4-cyclopropyl-N-[4-fluoro-3-[6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 170204136
2-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenoxy]ethyl imidazole-1-carboxylate
CID 162720966
4-cyclopropyl-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 170243981
4-cyclopropyl-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 170204175
2-[2-(2-amino-2-oxoethoxy)-4-fluorophenoxy]-4-cyclopropyl-N-(2-methoxy-4-pyridinyl)-5-(trifluoromethyl)benzamide
CID 163361470

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-4-oxobutan-2-yl)-4-fluorophenyl]-4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(4-amino-4-oxobutan-2-yl)-4-fluorophenyl]-4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide (CID 162720897) is N-[3-(4-amino-4-oxobutan-2-yl)-4-fluorophenyl]-4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(4-amino-4-oxobutan-2-yl)-4-fluorophenyl]-4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(4-amino-4-oxobutan-2-yl)-4-fluorophenyl]-4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide is Cc1cc(F)ccc1Oc1cc(C2CC2)c(C(F)(F)F)cc1C(=O)Nc1ccc(F)c(C(C)CC(N)=O)c1.
What is the InChIKey of N-[3-(4-amino-4-oxobutan-2-yl)-4-fluorophenyl]-4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide?
The InChIKey is ZXOOVGVICIVWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F5N2O3/c1-14(10-26(34)36)19-11-18(6-7-23(19)30)35-27(37)21-12-22(28(31,32)33)20(16-3-4-16)13-25(21)38-24-8-5-17(29)9-15(24)2/h5-9,11-14,16H,3-4,10H2,1-2H3,(H2,34,36)(H,35,37).
What are the key properties of N-[3-(4-amino-4-oxobutan-2-yl)-4-fluorophenyl]-4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide?
N-[3-(4-amino-4-oxobutan-2-yl)-4-fluorophenyl]-4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide has a molecular weight of 532.51 g/mol, XLogP of 7.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-4-oxobutan-2-yl)-4-fluorophenyl]-4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 162720897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).