N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide

C33H35F3N6O5 — CID 59846829

IUPACN-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide
SMILESCC(NC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)NCC(N)=O
InChIInChI=1S/C33H35F3N6O5/c1-19(42-31(46)32(3,4)47-28-13-12-25(17-39-28)33(34,35)36)26(24-7-5-6-22(14-24)16-37)15-21-8-10-23(11-9-21)30(45)41-20(2)29(44)40-18-27(38)43/h5-14,17,19-20,26H,15,18H2,1-4H3,(H2,38,43)(H,40,44)(H,41,45)(H,42,46)
InChIKeyIHDVWBAETHNZNK-UHFFFAOYSA-N
MW652.67 g/mol
LogP3.38
Rot. Bonds13

About N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide

N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide (PubChem CID 59846829) has the molecular formula C33H35F3N6O5 and a molecular weight of 652.67 g/mol. Its IUPAC name is N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide.

Molecular Properties

Compound NameN-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide
PubChem CID59846829
Molecular FormulaC33H35F3N6O5
Molecular Weight652.67 g/mol
Exact Mass652.26
IUPAC NameN-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide
SMILESCC(NC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)NCC(N)=O
InChIInChI=1S/C33H35F3N6O5/c1-19(42-31(46)32(3,4)47-28-13-12-25(17-39-28)33(34,35)36)26(24-7-5-6-22(14-24)16-37)15-21-8-10-23(11-9-21)30(45)41-20(2)29(44)40-18-27(38)43/h5-14,17,19-20,26H,15,18H2,1-4H3,(H2,38,43)(H,40,44)(H,41,45)(H,42,46)
InChIKeyIHDVWBAETHNZNK-UHFFFAOYSA-N
XLogP3.38
TPSA176.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.67
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide?
The IUPAC name of N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide (CID 59846829) is N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide.
What is the SMILES notation for N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide?
The canonical SMILES for N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide is CC(NC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)NCC(N)=O.
What is the InChIKey of N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide?
The InChIKey is IHDVWBAETHNZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O5/c1-19(42-31(46)32(3,4)47-28-13-12-25(17-39-28)33(34,35)36)26(24-7-5-6-22(14-24)16-37)15-21-8-10-23(11-9-21)30(45)41-20(2)29(44)40-18-27(38)43/h5-14,17,19-20,26H,15,18H2,1-4H3,(H2,38,43)(H,40,44)(H,41,45)(H,42,46).
What are the key properties of N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide?
N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide has a molecular weight of 652.67 g/mol, XLogP of 3.38, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide is sourced from PubChem (CID 59846829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).