4-methyl-N-[(1S)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide

C21H22Cl3N3O2 — CID 98593633

IUPAC4-methyl-N-[(1S)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide
SMILESCc1ccc(C(=O)N[C@@H](N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C21H22Cl3N3O2/c1-13-5-7-15(8-6-13)19(29)25-20(21(22,23)24)26-10-14-9-16(12-26)17-3-2-4-18(28)27(17)11-14/h2-8,14,16,20H,9-12H2,1H3,(H,25,29)/t14-,16-,20-/m0/s1
InChIKeyCYHKENGJIPADSJ-UVFQYZLESA-N
MW454.79 g/mol
LogP3.70
Rot. Bonds3

About 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide

4-methyl-N-[(1S)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide (PubChem CID 98593633) has the molecular formula C21H22Cl3N3O2 and a molecular weight of 454.79 g/mol. Its IUPAC name is 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(1S)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide
PubChem CID98593633
Molecular FormulaC21H22Cl3N3O2
Molecular Weight454.79 g/mol
Exact Mass453.08
IUPAC Name4-methyl-N-[(1S)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide
SMILESCc1ccc(C(=O)N[C@@H](N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C21H22Cl3N3O2/c1-13-5-7-15(8-6-13)19(29)25-20(21(22,23)24)26-10-14-9-16(12-26)17-3-2-4-18(28)27(17)11-14/h2-8,14,16,20H,9-12H2,1H3,(H,25,29)/t14-,16-,20-/m0/s1
InChIKeyCYHKENGJIPADSJ-UVFQYZLESA-N
XLogP3.70
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.79
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide with MolForge

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Related Compounds

4-methyl-N-[2,2,2-trichloro-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide
CID 6574642
4-nitro-N-[(1R)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide
CID 98481062
N-[2,2,2-trichloro-1-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]propanamide
CID 171156997
2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]propanamide
CID 98314042
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
4-methyl-N-[(Z)-1-(4-methylphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide
CID 6391280
4-chloro-N-[(1S)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide
CID 6575271
4-methoxy-N-[2,2,2-trichloro-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]ethyl]benzamide
CID 3436528
N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-4-methylbenzamide
CID 92694908
4-methyl-N-[(1R)-2,2,2-trichloro-1-pyrrolidin-1-ylethyl]benzamide
CID 824310
N-hydroxy-4-[[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]carbamoyl]benzeneamine oxide
CID 163139675
(1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6574328

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide?
The IUPAC name of 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide (CID 98593633) is 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide.
What is the SMILES notation for 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide?
The canonical SMILES for 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide is Cc1ccc(C(=O)N[C@@H](N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide?
The InChIKey is CYHKENGJIPADSJ-UVFQYZLESA-N. The full InChI is InChI=1S/C21H22Cl3N3O2/c1-13-5-7-15(8-6-13)19(29)25-20(21(22,23)24)26-10-14-9-16(12-26)17-3-2-4-18(28)27(17)11-14/h2-8,14,16,20H,9-12H2,1H3,(H,25,29)/t14-,16-,20-/m0/s1.
What are the key properties of 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide?
4-methyl-N-[(1S)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide has a molecular weight of 454.79 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide is sourced from PubChem (CID 98593633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).