2,2,2-trichloro-N-[(1R,4R,5S)-4,5-dibromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-(hydroxymethyl)cyclohexyl]acetamide

C16H22Br2Cl3NO4 — CID 134832797

IUPAC2,2,2-trichloro-N-[(1R,4R,5S)-4,5-dibromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-(hydroxymethyl)cyclohexyl]acetamide
SMILESC=C[C@]1(NC(=O)C(Cl)(Cl)Cl)C[C@H](Br)[C@](Br)(CO)CC1[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H22Br2Cl3NO4/c1-4-15(22-12(24)16(19,20)21)6-11(17)14(18,8-23)5-9(15)10-7-25-13(2,3)26-10/h4,9-11,23H,1,5-8H2,2-3H3,(H,22,24)/t9?,10-,11+,14-,15+/m1/s1
InChIKeyMKHNLTVLOAZWEY-VSUSGERISA-N
MW558.52 g/mol
LogP3.85
Rot. Bonds4

About 2,2,2-trichloro-N-[(1R,4R,5S)-4,5-dibromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-(hydroxymethyl)cyclohexyl]acetamide

2,2,2-trichloro-N-[(1R,4R,5S)-4,5-dibromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-(hydroxymethyl)cyclohexyl]acetamide (PubChem CID 134832797) has the molecular formula C16H22Br2Cl3NO4 and a molecular weight of 558.52 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(1R,4R,5S)-4,5-dibromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-(hydroxymethyl)cyclohexyl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(1R,4R,5S)-4,5-dibromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-(hydroxymethyl)cyclohexyl]acetamide
PubChem CID134832797
Molecular FormulaC16H22Br2Cl3NO4
Molecular Weight558.52 g/mol
Exact Mass554.90
IUPAC Name2,2,2-trichloro-N-[(1R,4R,5S)-4,5-dibromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-(hydroxymethyl)cyclohexyl]acetamide
SMILESC=C[C@]1(NC(=O)C(Cl)(Cl)Cl)C[C@H](Br)[C@](Br)(CO)CC1[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H22Br2Cl3NO4/c1-4-15(22-12(24)16(19,20)21)6-11(17)14(18,8-23)5-9(15)10-7-25-13(2,3)26-10/h4,9-11,23H,1,5-8H2,2-3H3,(H,22,24)/t9?,10-,11+,14-,15+/m1/s1
InChIKeyMKHNLTVLOAZWEY-VSUSGERISA-N
XLogP3.85
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.52
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(1R,4R,5S)-4,5-dibromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-(hydroxymethyl)cyclohexyl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(1R,4R,5S)-4,5-dibromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-(hydroxymethyl)cyclohexyl]acetamide (CID 134832797) is 2,2,2-trichloro-N-[(1R,4R,5S)-4,5-dibromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-(hydroxymethyl)cyclohexyl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(1R,4R,5S)-4,5-dibromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-(hydroxymethyl)cyclohexyl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(1R,4R,5S)-4,5-dibromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-(hydroxymethyl)cyclohexyl]acetamide is C=C[C@]1(NC(=O)C(Cl)(Cl)Cl)C[C@H](Br)[C@](Br)(CO)CC1[C@H]1COC(C)(C)O1.
What is the InChIKey of 2,2,2-trichloro-N-[(1R,4R,5S)-4,5-dibromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-(hydroxymethyl)cyclohexyl]acetamide?
The InChIKey is MKHNLTVLOAZWEY-VSUSGERISA-N. The full InChI is InChI=1S/C16H22Br2Cl3NO4/c1-4-15(22-12(24)16(19,20)21)6-11(17)14(18,8-23)5-9(15)10-7-25-13(2,3)26-10/h4,9-11,23H,1,5-8H2,2-3H3,(H,22,24)/t9?,10-,11+,14-,15+/m1/s1.
What are the key properties of 2,2,2-trichloro-N-[(1R,4R,5S)-4,5-dibromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-(hydroxymethyl)cyclohexyl]acetamide?
2,2,2-trichloro-N-[(1R,4R,5S)-4,5-dibromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-(hydroxymethyl)cyclohexyl]acetamide has a molecular weight of 558.52 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[(1R,4R,5S)-4,5-dibromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-(hydroxymethyl)cyclohexyl]acetamide is sourced from PubChem (CID 134832797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).