4-[[[3-(cyclohexylamino)-3-oxopropyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide

C20H28F3N3O2 — CID 33394860

IUPAC4-[[[3-(cyclohexylamino)-3-oxopropyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCN(CCC(=O)NC1CCCCC1)Cc1ccc(C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C20H28F3N3O2/c1-26(12-11-18(27)25-17-5-3-2-4-6-17)13-15-7-9-16(10-8-15)19(28)24-14-20(21,22)23/h7-10,17H,2-6,11-14H2,1H3,(H,24,28)(H,25,27)
InChIKeyUBSWUSQEJULORN-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.25
Rot. Bonds8

About 4-[[[3-(cyclohexylamino)-3-oxopropyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide

4-[[[3-(cyclohexylamino)-3-oxopropyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 33394860) has the molecular formula C20H28F3N3O2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 4-[[[3-(cyclohexylamino)-3-oxopropyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[[[3-(cyclohexylamino)-3-oxopropyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID33394860
Molecular FormulaC20H28F3N3O2
Molecular Weight399.46 g/mol
Exact Mass399.21
IUPAC Name4-[[[3-(cyclohexylamino)-3-oxopropyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCN(CCC(=O)NC1CCCCC1)Cc1ccc(C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C20H28F3N3O2/c1-26(12-11-18(27)25-17-5-3-2-4-6-17)13-15-7-9-16(10-8-15)19(28)24-14-20(21,22)23/h7-10,17H,2-6,11-14H2,1H3,(H,24,28)(H,25,27)
InChIKeyUBSWUSQEJULORN-UHFFFAOYSA-N
XLogP3.25
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(cyclohexylamino)-3-oxopropyl]-methylamino]acetic acid
CID 43442622
4-[[(1-cyclopropyltetrazol-5-yl)methyl-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 34646019
4-cyclohexyl-N-(2,2,2-trifluoroethyl)benzamide
CID 8900200
4-[[[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9123296
4-N-cycloheptyl-1-N-[2-(dimethylamino)ethyl]benzene-1,4-dicarboxamide
CID 109045756
4-[[methyl-(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 154856564
2-[[4-(aminomethyl)phenyl]methyl-methylamino]-N-cyclohexylacetamide
CID 60922338
4-(3-cyclohexylpropanoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 46803503
2-[benzyl(methyl)amino]-N-cyclohexylacetamide
CID 54808837
4-bromo-N-[3-(cyclooctylamino)-3-oxopropyl]benzamide
CID 24635141
4-chloro-N-[3-(cyclohexylamino)-3-oxopropyl]benzamide
CID 4822526
3-fluoro-N-methyl-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]benzamide
CID 39997798

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(cyclohexylamino)-3-oxopropyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[[[3-(cyclohexylamino)-3-oxopropyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 33394860) is 4-[[[3-(cyclohexylamino)-3-oxopropyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[[[3-(cyclohexylamino)-3-oxopropyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[[[3-(cyclohexylamino)-3-oxopropyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide is CN(CCC(=O)NC1CCCCC1)Cc1ccc(C(=O)NCC(F)(F)F)cc1.
What is the InChIKey of 4-[[[3-(cyclohexylamino)-3-oxopropyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is UBSWUSQEJULORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O2/c1-26(12-11-18(27)25-17-5-3-2-4-6-17)13-15-7-9-16(10-8-15)19(28)24-14-20(21,22)23/h7-10,17H,2-6,11-14H2,1H3,(H,24,28)(H,25,27).
What are the key properties of 4-[[[3-(cyclohexylamino)-3-oxopropyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[[[3-(cyclohexylamino)-3-oxopropyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 399.46 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(cyclohexylamino)-3-oxopropyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 33394860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).