N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylcyclohexane-1-carboxamide

C25H24BrF3N2O3 — CID 163260581

About N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylcyclohexane-1-carboxamide

N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 163260581) has the molecular formula C25H24BrF3N2O3 and a molecular weight of 537.38 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylcyclohexane-1-carboxamide
• PubChem CID: 163260581
• Molecular Formula: C25H24BrF3N2O3
• Molecular Weight: 537.38 g/mol
• Exact Mass: 536.09
• IUPAC Name: N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylcyclohexane-1-carboxamide
• SMILES: CN(C(=O)C1CCC(CN2C(=O)c3ccccc3C2=O)CC1)[C@@H](c1ccc(Br)cc1)C(F)(F)F
• InChI: InChI=1S/C25H24BrF3N2O3/c1-30(21(25(27,28)29)16-10-12-18(26)13-11-16)22(32)17-8-6-15(7-9-17)14-31-23(33)19-4-2-3-5-20(19)24(31)34/h2-5,10-13,15,17,21H,6-9,14H2,1H3/t15?,17?,21-/m0/s1
• InChIKey: LSYPHEGEWHURDD-GRXDXKALSA-N
• XLogP: 5.61
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.38
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylcyclohexane-1-carboxamide?

The IUPAC name of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylcyclohexane-1-carboxamide (CID 163260581) is N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylcyclohexane-1-carboxamide.

What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylcyclohexane-1-carboxamide?

The canonical SMILES for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylcyclohexane-1-carboxamide is CN(C(=O)C1CCC(CN2C(=O)c3ccccc3C2=O)CC1)[C@@H](c1ccc(Br)cc1)C(F)(F)F.

What is the InChIKey of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylcyclohexane-1-carboxamide?

The InChIKey is LSYPHEGEWHURDD-GRXDXKALSA-N. The full InChI is InChI=1S/C25H24BrF3N2O3/c1-30(21(25(27,28)29)16-10-12-18(26)13-11-16)22(32)17-8-6-15(7-9-17)14-31-23(33)19-4-2-3-5-20(19)24(31)34/h2-5,10-13,15,17,21H,6-9,14H2,1H3/t15?,17?,21-/m0/s1.

What are the key properties of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylcyclohexane-1-carboxamide?

N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 537.38 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 163260581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).