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

C31H32F3N5O4 — CID 59846823

IUPACN-(1-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(N)=O
InChIInChI=1S/C31H32F3N5O4/c1-18(39-29(42)30(3,4)43-26-13-12-24(17-37-26)31(32,33)34)25(23-7-5-6-21(14-23)16-35)15-20-8-10-22(11-9-20)28(41)38-19(2)27(36)40/h5-14,17-19,25H,15H2,1-4H3,(H2,36,40)(H,38,41)(H,39,42)
InChIKeyCWLXFRTXKGGVQI-UHFFFAOYSA-N
MW595.62 g/mol
LogP4.26
Rot. Bonds11

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

N-(1-amino-1-oxopropan-2-yl)-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide (PubChem CID 59846823) has the molecular formula C31H32F3N5O4 and a molecular weight of 595.62 g/mol. Its IUPAC name is N-(1-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-amino-1-oxopropan-2-yl)-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide
PubChem CID59846823
Molecular FormulaC31H32F3N5O4
Molecular Weight595.62 g/mol
Exact Mass595.24
IUPAC NameN-(1-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(N)=O
InChIInChI=1S/C31H32F3N5O4/c1-18(39-29(42)30(3,4)43-26-13-12-24(17-37-26)31(32,33)34)25(23-7-5-6-21(14-23)16-35)15-20-8-10-22(11-9-20)28(41)38-19(2)27(36)40/h5-14,17-19,25H,15H2,1-4H3,(H2,36,40)(H,38,41)(H,39,42)
InChIKeyCWLXFRTXKGGVQI-UHFFFAOYSA-N
XLogP4.26
TPSA147.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.62
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-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-amino-1-oxopropan-2-yl)-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide (CID 59846823) is N-(1-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-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-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(N)=O.
What is the InChIKey of N-(1-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 CWLXFRTXKGGVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O4/c1-18(39-29(42)30(3,4)43-26-13-12-24(17-37-26)31(32,33)34)25(23-7-5-6-21(14-23)16-35)15-20-8-10-22(11-9-20)28(41)38-19(2)27(36)40/h5-14,17-19,25H,15H2,1-4H3,(H2,36,40)(H,38,41)(H,39,42).
What are the key properties of N-(1-amino-1-oxopropan-2-yl)-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide?
N-(1-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 595.62 g/mol, XLogP of 4.26, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-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 59846823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).