N-carbamoyl-3-[methyl-(4-phenylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid

C19H26F3N3O4 — CID 167931076

IUPACN-carbamoyl-3-[methyl-(4-phenylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid
SMILESCN(CCC(=O)NC(N)=O)C1CCC(c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2.C2HF3O2/c1-20(12-11-16(21)19-17(18)22)15-9-7-14(8-10-15)13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,14-15H,7-12H2,1H3,(H3,18,19,21,22);(H,6,7)
InChIKeyHDSHICWSTUNAHF-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.86
Rot. Bonds5

About N-carbamoyl-3-[methyl-(4-phenylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid

N-carbamoyl-3-[methyl-(4-phenylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 167931076) has the molecular formula C19H26F3N3O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-carbamoyl-3-[methyl-(4-phenylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-carbamoyl-3-[methyl-(4-phenylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid
PubChem CID167931076
Molecular FormulaC19H26F3N3O4
Molecular Weight417.43 g/mol
Exact Mass417.19
IUPAC NameN-carbamoyl-3-[methyl-(4-phenylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid
SMILESCN(CCC(=O)NC(N)=O)C1CCC(c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2.C2HF3O2/c1-20(12-11-16(21)19-17(18)22)15-9-7-14(8-10-15)13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,14-15H,7-12H2,1H3,(H3,18,19,21,22);(H,6,7)
InChIKeyHDSHICWSTUNAHF-UHFFFAOYSA-N
XLogP2.86
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-3-[methyl-(4-phenylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-carbamoyl-3-[methyl-(4-phenylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid (CID 167931076) is N-carbamoyl-3-[methyl-(4-phenylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-carbamoyl-3-[methyl-(4-phenylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-carbamoyl-3-[methyl-(4-phenylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid is CN(CCC(=O)NC(N)=O)C1CCC(c2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-carbamoyl-3-[methyl-(4-phenylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is HDSHICWSTUNAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.C2HF3O2/c1-20(12-11-16(21)19-17(18)22)15-9-7-14(8-10-15)13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,14-15H,7-12H2,1H3,(H3,18,19,21,22);(H,6,7).
What are the key properties of N-carbamoyl-3-[methyl-(4-phenylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid?
N-carbamoyl-3-[methyl-(4-phenylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 417.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-3-[methyl-(4-phenylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167931076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).