N-[2-[[4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C20H28F3N3O2 — CID 57396900

IUPACN-[2-[[4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)N(C)C1CCC(NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H28F3N3O2/c1-13(2)26(3)17-9-7-16(8-10-17)25-18(27)12-24-19(28)14-5-4-6-15(11-14)20(21,22)23/h4-6,11,13,16-17H,7-10,12H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyCYGPYQOZKURPPY-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.20
Rot. Bonds6

About N-[2-[[4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 57396900) has the molecular formula C20H28F3N3O2 and a molecular weight of 399.46 g/mol. Its IUPAC name is N-[2-[[4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID57396900
Molecular FormulaC20H28F3N3O2
Molecular Weight399.46 g/mol
Exact Mass399.21
IUPAC NameN-[2-[[4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)N(C)C1CCC(NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H28F3N3O2/c1-13(2)26(3)17-9-7-16(8-10-17)25-18(27)12-24-19(28)14-5-4-6-15(11-14)20(21,22)23/h4-6,11,13,16-17H,7-10,12H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyCYGPYQOZKURPPY-UHFFFAOYSA-N
XLogP3.20
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-Fluoro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 155537428
CID 164946740
CID 164946740
N-{[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl}benzamide
CID 5494422
4-((3R)-3-((2-(4-fluorophenyl)-2-oxoethyl)amino)butyl)benzamide
CID 15991577
3-methyl-N-(2-phenylethyl)benzamide
CID 723531
N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]benzamide
CID 2211217
N,N'-1,2-Ethanediylbisbenzamide
CID 69518
N-Cyclohexylbenzamide
CID 15657
N-(2-(Diethylamino)ethyl)benzamide
CID 19400
N-(2-(Dimethylamino)ethyl)benzamide
CID 113158
Benzamide, N,N'-1,6-hexanediylbis-
CID 219241
(2S)-N-(cyanomethyl)-3-cyclohexyl-2-(phenylformamido)propanamide
CID 9948720

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 57396900) is N-[2-[[4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CC(C)N(C)C1CCC(NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[2-[[4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is CYGPYQOZKURPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O2/c1-13(2)26(3)17-9-7-16(8-10-17)25-18(27)12-24-19(28)14-5-4-6-15(11-14)20(21,22)23/h4-6,11,13,16-17H,7-10,12H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of N-[2-[[4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 399.46 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 57396900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).