cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]cyclopropane-1-carboxamide

C21H24Cl5N3O2 — CID 98606528

About cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]cyclopropane-1-carboxamide

cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]cyclopropane-1-carboxamide (PubChem CID 98606528) has the molecular formula C21H24Cl5N3O2 and a molecular weight of 527.71 g/mol. Its IUPAC name is cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]cyclopropane-1-carboxamide
• PubChem CID: 98606528
• Molecular Formula: C21H24Cl5N3O2
• Molecular Weight: 527.71 g/mol
• Exact Mass: 525.03
• IUPAC Name: cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]cyclopropane-1-carboxamide
• SMILES: CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N[C@H](N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl
• InChI: InChI=1S/C21H24Cl5N3O2/c1-20(2)13(7-15(22)23)17(20)18(31)27-19(21(24,25)26)28-8-11-6-12(10-28)14-4-3-5-16(30)29(14)9-11/h3-5,7,11-13,17,19H,6,8-10H2,1-2H3,(H,27,31)/t11-,12-,13+,17-,19+/m0/s1
• InChIKey: KUHHFYZRWGDWMX-KWLVTAJXSA-N
• XLogP: 4.67
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]cyclopropane-1-carboxamide?

The IUPAC name of cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]cyclopropane-1-carboxamide (CID 98606528) is cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]cyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]cyclopropane-1-carboxamide is CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N[C@H](N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl.

What is the InChIKey of cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]cyclopropane-1-carboxamide?

The InChIKey is KUHHFYZRWGDWMX-KWLVTAJXSA-N. The full InChI is InChI=1S/C21H24Cl5N3O2/c1-20(2)13(7-15(22)23)17(20)18(31)27-19(21(24,25)26)28-8-11-6-12(10-28)14-4-3-5-16(30)29(14)9-11/h3-5,7,11-13,17,19H,6,8-10H2,1-2H3,(H,27,31)/t11-,12-,13+,17-,19+/m0/s1.

What are the key properties of cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]cyclopropane-1-carboxamide?

cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]cyclopropane-1-carboxamide has a molecular weight of 527.71 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 98606528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).