(4-fluorophenyl) N-[1-[[1-(4-cyanophenoxy)-2-methylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C23H26FN3O4 — CID 139713332

IUPAC(4-fluorophenyl) N-[1-[[1-(4-cyanophenoxy)-2-methylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)Oc1ccc(F)cc1)C(=O)NC(C)(C)COc1ccc(C#N)cc1
InChIInChI=1S/C23H26FN3O4/c1-15(2)20(26-22(29)31-19-11-7-17(24)8-12-19)21(28)27-23(3,4)14-30-18-9-5-16(13-25)6-10-18/h5-12,15,20H,14H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyLYWHCTVVKNFYFX-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.78
Rot. Bonds8

About (4-fluorophenyl) N-[1-[[1-(4-cyanophenoxy)-2-methylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

(4-fluorophenyl) N-[1-[[1-(4-cyanophenoxy)-2-methylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 139713332) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is (4-fluorophenyl) N-[1-[[1-(4-cyanophenoxy)-2-methylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[1-[[1-(4-cyanophenoxy)-2-methylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID139713332
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Name(4-fluorophenyl) N-[1-[[1-(4-cyanophenoxy)-2-methylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)Oc1ccc(F)cc1)C(=O)NC(C)(C)COc1ccc(C#N)cc1
InChIInChI=1S/C23H26FN3O4/c1-15(2)20(26-22(29)31-19-11-7-17(24)8-12-19)21(28)27-23(3,4)14-30-18-9-5-16(13-25)6-10-18/h5-12,15,20H,14H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyLYWHCTVVKNFYFX-UHFFFAOYSA-N
XLogP3.78
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 9323187
2-cyanopropan-2-yl N-[(2S)-1-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67687484
(4-fluorophenyl) N-(2,2,4,4-tetramethylpentan-3-yl)carbamate
CID 171732925
(2S)-N-(4-cyanophenyl)-3-(4-fluorophenoxy)-2-hydroxy-2-methylpropanamide
CID 142885777
(4-fluorophenyl) N-[(2R)-1-[(1S)-1-(4-cyanophenyl)ethyl]sulfonylbutan-2-yl]carbamate
CID 89268662
2-amino-N-[1-(4-cyanophenoxy)propan-2-yl]-3,3-dimethylbutanamide
CID 18972800
2-(4-cyanophenoxy)-N-[4-(4-fluorophenoxy)butyl]propanamide
CID 51260411
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 7843093
[(1S)-1-(4-fluorophenyl)ethyl] 2-(4-cyanophenoxy)acetate
CID 7842738
2-(4-fluorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7977972
[(2S)-1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 9379100
4-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7818685

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[1-[[1-(4-cyanophenoxy)-2-methylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of (4-fluorophenyl) N-[1-[[1-(4-cyanophenoxy)-2-methylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 139713332) is (4-fluorophenyl) N-[1-[[1-(4-cyanophenoxy)-2-methylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for (4-fluorophenyl) N-[1-[[1-(4-cyanophenoxy)-2-methylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for (4-fluorophenyl) N-[1-[[1-(4-cyanophenoxy)-2-methylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)Oc1ccc(F)cc1)C(=O)NC(C)(C)COc1ccc(C#N)cc1.
What is the InChIKey of (4-fluorophenyl) N-[1-[[1-(4-cyanophenoxy)-2-methylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is LYWHCTVVKNFYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-15(2)20(26-22(29)31-19-11-7-17(24)8-12-19)21(28)27-23(3,4)14-30-18-9-5-16(13-25)6-10-18/h5-12,15,20H,14H2,1-4H3,(H,26,29)(H,27,28).
What are the key properties of (4-fluorophenyl) N-[1-[[1-(4-cyanophenoxy)-2-methylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
(4-fluorophenyl) N-[1-[[1-(4-cyanophenoxy)-2-methylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 427.48 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[1-[[1-(4-cyanophenoxy)-2-methylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139713332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).