3-(propan-2-ylcarbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide

C13H16F3N3O2 — CID 38024268

IUPAC3-(propan-2-ylcarbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC(C)NC(=O)Nc1cccc(C(=O)NCC(F)(F)F)c1
InChIInChI=1S/C13H16F3N3O2/c1-8(2)18-12(21)19-10-5-3-4-9(6-10)11(20)17-7-13(14,15)16/h3-6,8H,7H2,1-2H3,(H,17,20)(H2,18,19,21)
InChIKeyNXJIXPMOWFBXPB-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.51
Rot. Bonds4

About 3-(propan-2-ylcarbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide

3-(propan-2-ylcarbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 38024268) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 3-(propan-2-ylcarbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-(propan-2-ylcarbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID38024268
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name3-(propan-2-ylcarbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC(C)NC(=O)Nc1cccc(C(=O)NCC(F)(F)F)c1
InChIInChI=1S/C13H16F3N3O2/c1-8(2)18-12(21)19-10-5-3-4-9(6-10)11(20)17-7-13(14,15)16/h3-6,8H,7H2,1-2H3,(H,17,20)(H2,18,19,21)
InChIKeyNXJIXPMOWFBXPB-UHFFFAOYSA-N
XLogP2.51
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 55932655
3-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 18144697
N-(2-hydroxypropyl)-3-(propan-2-ylcarbamoylamino)benzamide
CID 78869572
N-(2,2,2-trifluoroethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 162568619
N-methyl-3-(propan-2-ylcarbamoylamino)-N-(3,3,3-trifluoropropyl)benzamide
CID 86833634
N-(3-methoxypropyl)-3-(propan-2-ylcarbamoylamino)benzamide
CID 46437560
N-[4-(ethylcarbamoyl)phenyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 55814774
N-[3-(propanoylamino)phenyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 38043079
N-methoxy-3-(propan-2-ylcarbamoylamino)benzamide
CID 38039799
2-phenyl-3-[[3-(propan-2-ylcarbamoylamino)benzoyl]amino]propanoic acid
CID 119254635
3-[(2-methylcyclopropanecarbonyl)amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 51318010
(2R)-4-methyl-2-[[3-(propan-2-ylcarbamoylamino)benzoyl]amino]pentanoic acid
CID 119364531

Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylcarbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-(propan-2-ylcarbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide (CID 38024268) is 3-(propan-2-ylcarbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-(propan-2-ylcarbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-(propan-2-ylcarbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide is CC(C)NC(=O)Nc1cccc(C(=O)NCC(F)(F)F)c1.
What is the InChIKey of 3-(propan-2-ylcarbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is NXJIXPMOWFBXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-8(2)18-12(21)19-10-5-3-4-9(6-10)11(20)17-7-13(14,15)16/h3-6,8H,7H2,1-2H3,(H,17,20)(H2,18,19,21).
What are the key properties of 3-(propan-2-ylcarbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide?
3-(propan-2-ylcarbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 303.28 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylcarbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 38024268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).