2-N-[2-[[(1S,2R,4R)-4-amino-2-propylcyclohexyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide

C20H27F3N4O3 — CID 69287342

IUPAC2-N-[2-[[(1S,2R,4R)-4-amino-2-propylcyclohexyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide
SMILESCCC[C@@H]1C[C@H](N)CC[C@@H]1NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C20H27F3N4O3/c1-2-3-11-8-13(24)5-7-16(11)27-17(28)10-26-19(30)15-9-12(20(21,22)23)4-6-14(15)18(25)29/h4,6,9,11,13,16H,2-3,5,7-8,10,24H2,1H3,(H2,25,29)(H,26,30)(H,27,28)/t11-,13-,16+/m1/s1
InChIKeyFKBMBEKRAXKYDX-KFNAQCHYSA-N
MW428.46 g/mol
LogP1.95
Rot. Bonds7

About 2-N-[2-[[(1S,2R,4R)-4-amino-2-propylcyclohexyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide

2-N-[2-[[(1S,2R,4R)-4-amino-2-propylcyclohexyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide (PubChem CID 69287342) has the molecular formula C20H27F3N4O3 and a molecular weight of 428.46 g/mol. Its IUPAC name is 2-N-[2-[[(1S,2R,4R)-4-amino-2-propylcyclohexyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[2-[[(1S,2R,4R)-4-amino-2-propylcyclohexyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide
PubChem CID69287342
Molecular FormulaC20H27F3N4O3
Molecular Weight428.46 g/mol
Exact Mass428.20
IUPAC Name2-N-[2-[[(1S,2R,4R)-4-amino-2-propylcyclohexyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide
SMILESCCC[C@@H]1C[C@H](N)CC[C@@H]1NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C20H27F3N4O3/c1-2-3-11-8-13(24)5-7-16(11)27-17(28)10-26-19(30)15-9-12(20(21,22)23)4-6-14(15)18(25)29/h4,6,9,11,13,16H,2-3,5,7-8,10,24H2,1H3,(H2,25,29)(H,26,30)(H,27,28)/t11-,13-,16+/m1/s1
InChIKeyFKBMBEKRAXKYDX-KFNAQCHYSA-N
XLogP1.95
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[2-[[5-amino-2-[(4-methylbenzenecarbothioyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 87589621
tert-butyl N-[2-[[2-[[(1S,2S,4S)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 91429610
N-[2-[[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69285531
N-[2-[[(1S,2R,4R)-4-(dimethylamino)-2-ethylcyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 69285615
N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 87463349
2-amino-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 10128425
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-[[2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 69284580
2-amino-N-[2-[[2-[(4-methylsulfanylanilino)methyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 68828326
2-N-methyl-4-(trifluoromethyl)benzene-1,2-dicarboxamide
CID 70098702
2-amino-N-[2-[[(1S,2S,4S)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 91110828
2-[(2-aminocyclopentyl)amino]-5-(trifluoromethyl)benzamide
CID 63252319

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[[(1S,2R,4R)-4-amino-2-propylcyclohexyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide?
The IUPAC name of 2-N-[2-[[(1S,2R,4R)-4-amino-2-propylcyclohexyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide (CID 69287342) is 2-N-[2-[[(1S,2R,4R)-4-amino-2-propylcyclohexyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[2-[[(1S,2R,4R)-4-amino-2-propylcyclohexyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide?
The canonical SMILES for 2-N-[2-[[(1S,2R,4R)-4-amino-2-propylcyclohexyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide is CCC[C@@H]1C[C@H](N)CC[C@@H]1NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1C(N)=O.
What is the InChIKey of 2-N-[2-[[(1S,2R,4R)-4-amino-2-propylcyclohexyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide?
The InChIKey is FKBMBEKRAXKYDX-KFNAQCHYSA-N. The full InChI is InChI=1S/C20H27F3N4O3/c1-2-3-11-8-13(24)5-7-16(11)27-17(28)10-26-19(30)15-9-12(20(21,22)23)4-6-14(15)18(25)29/h4,6,9,11,13,16H,2-3,5,7-8,10,24H2,1H3,(H2,25,29)(H,26,30)(H,27,28)/t11-,13-,16+/m1/s1.
What are the key properties of 2-N-[2-[[(1S,2R,4R)-4-amino-2-propylcyclohexyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide?
2-N-[2-[[(1S,2R,4R)-4-amino-2-propylcyclohexyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide has a molecular weight of 428.46 g/mol, XLogP of 1.95, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[[(1S,2R,4R)-4-amino-2-propylcyclohexyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 69287342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).