4-(dimethylcarbamoylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid

C12H20F3N3O4 — CID 68529946

IUPAC4-(dimethylcarbamoylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)NC1CCC(C(N)=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H19N3O2.C2HF3O2/c1-13(2)10(15)12-8-5-3-7(4-6-8)9(11)14;3-2(4,5)1(6)7/h7-8H,3-6H2,1-2H3,(H2,11,14)(H,12,15);(H,6,7)
InChIKeySJELPSYWRFLRBZ-UHFFFAOYSA-N
MW327.30 g/mol
LogP0.94
Rot. Bonds2

About 4-(dimethylcarbamoylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid

4-(dimethylcarbamoylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68529946) has the molecular formula C12H20F3N3O4 and a molecular weight of 327.30 g/mol. Its IUPAC name is 4-(dimethylcarbamoylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(dimethylcarbamoylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID68529946
Molecular FormulaC12H20F3N3O4
Molecular Weight327.30 g/mol
Exact Mass327.14
IUPAC Name4-(dimethylcarbamoylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)NC1CCC(C(N)=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H19N3O2.C2HF3O2/c1-13(2)10(15)12-8-5-3-7(4-6-8)9(11)14;3-2(4,5)1(6)7/h7-8H,3-6H2,1-2H3,(H2,11,14)(H,12,15);(H,6,7)
InChIKeySJELPSYWRFLRBZ-UHFFFAOYSA-N
XLogP0.94
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylcarbamoylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(dimethylcarbamoylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 68529946) is 4-(dimethylcarbamoylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(dimethylcarbamoylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(dimethylcarbamoylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)NC1CCC(C(N)=O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(dimethylcarbamoylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SJELPSYWRFLRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2.C2HF3O2/c1-13(2)10(15)12-8-5-3-7(4-6-8)9(11)14;3-2(4,5)1(6)7/h7-8H,3-6H2,1-2H3,(H2,11,14)(H,12,15);(H,6,7).
What are the key properties of 4-(dimethylcarbamoylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
4-(dimethylcarbamoylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 327.30 g/mol, XLogP of 0.94, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylcarbamoylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68529946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).