N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide

C17H22F3N5O4 — CID 91563601

IUPACN-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
SMILESCC(C)NC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)NC(C)C(N)=O
InChIInChI=1S/C17H22F3N5O4/c1-8(2)23-16(29)25-12-5-4-10(17(18,19)20)6-11(12)15(28)22-7-13(26)24-9(3)14(21)27/h4-6,8-9H,7H2,1-3H3,(H2,21,27)(H,22,28)(H,24,26)(H2,23,25,29)
InChIKeyGBCJEQAWOFOLCZ-UHFFFAOYSA-N
MW417.39 g/mol
LogP0.96
Rot. Bonds7

About N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide

N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide (PubChem CID 91563601) has the molecular formula C17H22F3N5O4 and a molecular weight of 417.39 g/mol. Its IUPAC name is N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
PubChem CID91563601
Molecular FormulaC17H22F3N5O4
Molecular Weight417.39 g/mol
Exact Mass417.16
IUPAC NameN-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
SMILESCC(C)NC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)NC(C)C(N)=O
InChIInChI=1S/C17H22F3N5O4/c1-8(2)23-16(29)25-12-5-4-10(17(18,19)20)6-11(12)15(28)22-7-13(26)24-9(3)14(21)27/h4-6,8-9H,7H2,1-3H3,(H2,21,27)(H,22,28)(H,24,26)(H2,23,25,29)
InChIKeyGBCJEQAWOFOLCZ-UHFFFAOYSA-N
XLogP0.96
TPSA142.42 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-2-(2-methylpropylamino)-5-(trifluoromethyl)benzamide
CID 70011032
tert-butyl N-[(1R,2S)-2-[[2-[[2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
CID 24799074
N-[2-[[(2S,3S)-1-(2,2-dimethylpropylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 66767933
N-[2-[[(2S,3S)-1-[(4-ethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 10303660
N-[2-[[(1S,2R,4R)-4-(dimethylamino)-2-ethylcyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 69285615
N-[2-[[2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 69284580
N-[2-[[(2S,3S)-1-[bis(cyclopropylmethyl)amino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 66767923
N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 69285673
N-[2-oxo-2-[[(1S,2S,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]amino]ethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 87766271
2-amino-N-[2-[[(3S)-1-[[4-methyl-3-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 57038752
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 112556231
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-propan-2-ylurea
CID 60586531

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide (CID 91563601) is N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide is CC(C)NC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)NC(C)C(N)=O.
What is the InChIKey of N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The InChIKey is GBCJEQAWOFOLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O4/c1-8(2)23-16(29)25-12-5-4-10(17(18,19)20)6-11(12)15(28)22-7-13(26)24-9(3)14(21)27/h4-6,8-9H,7H2,1-3H3,(H2,21,27)(H,22,28)(H,24,26)(H2,23,25,29).
What are the key properties of N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?
N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide has a molecular weight of 417.39 g/mol, XLogP of 0.96, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 91563601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).