[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-fluoro-2-(trifluoromethyl)benzoate

C29H25ClF4N2O3 — CID 67606862

IUPAC[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-fluoro-2-(trifluoromethyl)benzoate
SMILESCC(NC(=O)C(C)(C)OC(=O)c1ccc(F)cc1C(F)(F)F)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C29H25ClF4N2O3/c1-17(24(14-18-7-9-21(30)10-8-18)20-6-4-5-19(13-20)16-35)36-27(38)28(2,3)39-26(37)23-12-11-22(31)15-25(23)29(32,33)34/h4-13,15,17,24H,14H2,1-3H3,(H,36,38)
InChIKeyHNWJUAMDIITOAC-UHFFFAOYSA-N
MW560.98 g/mol
LogP6.84
Rot. Bonds8

About [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-fluoro-2-(trifluoromethyl)benzoate

[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-fluoro-2-(trifluoromethyl)benzoate (PubChem CID 67606862) has the molecular formula C29H25ClF4N2O3 and a molecular weight of 560.98 g/mol. Its IUPAC name is [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-fluoro-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-fluoro-2-(trifluoromethyl)benzoate
PubChem CID67606862
Molecular FormulaC29H25ClF4N2O3
Molecular Weight560.98 g/mol
Exact Mass560.15
IUPAC Name[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-fluoro-2-(trifluoromethyl)benzoate
SMILESCC(NC(=O)C(C)(C)OC(=O)c1ccc(F)cc1C(F)(F)F)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C29H25ClF4N2O3/c1-17(24(14-18-7-9-21(30)10-8-18)20-6-4-5-19(13-20)16-35)36-27(38)28(2,3)39-26(37)23-12-11-22(31)15-25(23)29(32,33)34/h4-13,15,17,24H,14H2,1-3H3,(H,36,38)
InChIKeyHNWJUAMDIITOAC-UHFFFAOYSA-N
XLogP6.84
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.98
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-fluorobenzoate
CID 25032433
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-chlorobenzoate
CID 25033506
[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3-cyanobenzoate
CID 67608744
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-ethylbenzoate
CID 67606679
[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-amino-6-fluorobenzoate
CID 67609570
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-amino-6-fluorobenzoate
CID 25033585
[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 67608353
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 25033266
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-hydroxy-2-methylpropanamide
CID 67609138
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 25032437
2-(3-chlorophenoxy)-N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide
CID 129391340
2-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienoxy]-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide
CID 89225064

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-fluoro-2-(trifluoromethyl)benzoate?
The IUPAC name of [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-fluoro-2-(trifluoromethyl)benzoate (CID 67606862) is [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-fluoro-2-(trifluoromethyl)benzoate.
What is the SMILES notation for [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-fluoro-2-(trifluoromethyl)benzoate?
The canonical SMILES for [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-fluoro-2-(trifluoromethyl)benzoate is CC(NC(=O)C(C)(C)OC(=O)c1ccc(F)cc1C(F)(F)F)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1.
What is the InChIKey of [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-fluoro-2-(trifluoromethyl)benzoate?
The InChIKey is HNWJUAMDIITOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF4N2O3/c1-17(24(14-18-7-9-21(30)10-8-18)20-6-4-5-19(13-20)16-35)36-27(38)28(2,3)39-26(37)23-12-11-22(31)15-25(23)29(32,33)34/h4-13,15,17,24H,14H2,1-3H3,(H,36,38).
What are the key properties of [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-fluoro-2-(trifluoromethyl)benzoate?
[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-fluoro-2-(trifluoromethyl)benzoate has a molecular weight of 560.98 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-fluoro-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 67606862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).