formamide;N-methyl-N-[(1R,2R)-2-[methyl(prop-2-enyl)amino]cyclohexyl]-4-(trifluoromethyl)benzamide

C20H28F3N3O2 — CID 70607183

IUPACformamide;N-methyl-N-[(1R,2R)-2-[methyl(prop-2-enyl)amino]cyclohexyl]-4-(trifluoromethyl)benzamide
SMILESC=CCN(C)[C@@H]1CCCC[C@H]1N(C)C(=O)c1ccc(C(F)(F)F)cc1.NC=O
InChIInChI=1S/C19H25F3N2O.CH3NO/c1-4-13-23(2)16-7-5-6-8-17(16)24(3)18(25)14-9-11-15(12-10-14)19(20,21)22;2-1-3/h4,9-12,16-17H,1,5-8,13H2,2-3H3;1H,(H2,2,3)/t16-,17-;/m1./s1
InChIKeyXWXOJKUJHRCJOP-GBNZRNLASA-N
MW399.46 g/mol
LogP3.31
Rot. Bonds5

About formamide;N-methyl-N-[(1R,2R)-2-[methyl(prop-2-enyl)amino]cyclohexyl]-4-(trifluoromethyl)benzamide

formamide;N-methyl-N-[(1R,2R)-2-[methyl(prop-2-enyl)amino]cyclohexyl]-4-(trifluoromethyl)benzamide (PubChem CID 70607183) has the molecular formula C20H28F3N3O2 and a molecular weight of 399.46 g/mol. Its IUPAC name is formamide;N-methyl-N-[(1R,2R)-2-[methyl(prop-2-enyl)amino]cyclohexyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Nameformamide;N-methyl-N-[(1R,2R)-2-[methyl(prop-2-enyl)amino]cyclohexyl]-4-(trifluoromethyl)benzamide
PubChem CID70607183
Molecular FormulaC20H28F3N3O2
Molecular Weight399.46 g/mol
Exact Mass399.21
IUPAC Nameformamide;N-methyl-N-[(1R,2R)-2-[methyl(prop-2-enyl)amino]cyclohexyl]-4-(trifluoromethyl)benzamide
SMILESC=CCN(C)[C@@H]1CCCC[C@H]1N(C)C(=O)c1ccc(C(F)(F)F)cc1.NC=O
InChIInChI=1S/C19H25F3N2O.CH3NO/c1-4-13-23(2)16-7-5-6-8-17(16)24(3)18(25)14-9-11-15(12-10-14)19(20,21)22;2-1-3/h4,9-12,16-17H,1,5-8,13H2,2-3H3;1H,(H2,2,3)/t16-,17-;/m1./s1
InChIKeyXWXOJKUJHRCJOP-GBNZRNLASA-N
XLogP3.31
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formamide;N-methyl-N-[(1R,2R)-2-[methyl(prop-2-enyl)amino]cyclohexyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of formamide;N-methyl-N-[(1R,2R)-2-[methyl(prop-2-enyl)amino]cyclohexyl]-4-(trifluoromethyl)benzamide (CID 70607183) is formamide;N-methyl-N-[(1R,2R)-2-[methyl(prop-2-enyl)amino]cyclohexyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for formamide;N-methyl-N-[(1R,2R)-2-[methyl(prop-2-enyl)amino]cyclohexyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for formamide;N-methyl-N-[(1R,2R)-2-[methyl(prop-2-enyl)amino]cyclohexyl]-4-(trifluoromethyl)benzamide is C=CCN(C)[C@@H]1CCCC[C@H]1N(C)C(=O)c1ccc(C(F)(F)F)cc1.NC=O.
What is the InChIKey of formamide;N-methyl-N-[(1R,2R)-2-[methyl(prop-2-enyl)amino]cyclohexyl]-4-(trifluoromethyl)benzamide?
The InChIKey is XWXOJKUJHRCJOP-GBNZRNLASA-N. The full InChI is InChI=1S/C19H25F3N2O.CH3NO/c1-4-13-23(2)16-7-5-6-8-17(16)24(3)18(25)14-9-11-15(12-10-14)19(20,21)22;2-1-3/h4,9-12,16-17H,1,5-8,13H2,2-3H3;1H,(H2,2,3)/t16-,17-;/m1./s1.
What are the key properties of formamide;N-methyl-N-[(1R,2R)-2-[methyl(prop-2-enyl)amino]cyclohexyl]-4-(trifluoromethyl)benzamide?
formamide;N-methyl-N-[(1R,2R)-2-[methyl(prop-2-enyl)amino]cyclohexyl]-4-(trifluoromethyl)benzamide has a molecular weight of 399.46 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formamide;N-methyl-N-[(1R,2R)-2-[methyl(prop-2-enyl)amino]cyclohexyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 70607183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).