2,4-dichloro-N-[4-[9-(2,2,2-trifluoroacetyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzamide

C28H18Cl2F3N3O3 — CID 139660674

IUPAC2,4-dichloro-N-[4-[9-(2,2,2-trifluoroacetyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2Cc3ccc(C(=O)C(F)(F)F)n3Cc3ccccc32)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H18Cl2F3N3O3/c29-18-7-11-21(22(30)13-18)26(38)34-19-8-5-16(6-9-19)27(39)36-15-20-10-12-24(25(37)28(31,32)33)35(20)14-17-3-1-2-4-23(17)36/h1-13H,14-15H2,(H,34,38)
InChIKeyDMXQYBJKFCXLOY-UHFFFAOYSA-N
MW572.37 g/mol
LogP7.00
Rot. Bonds4

About 2,4-dichloro-N-[4-[9-(2,2,2-trifluoroacetyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzamide

2,4-dichloro-N-[4-[9-(2,2,2-trifluoroacetyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzamide (PubChem CID 139660674) has the molecular formula C28H18Cl2F3N3O3 and a molecular weight of 572.37 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-[9-(2,2,2-trifluoroacetyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[4-[9-(2,2,2-trifluoroacetyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzamide
PubChem CID139660674
Molecular FormulaC28H18Cl2F3N3O3
Molecular Weight572.37 g/mol
Exact Mass571.07
IUPAC Name2,4-dichloro-N-[4-[9-(2,2,2-trifluoroacetyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2Cc3ccc(C(=O)C(F)(F)F)n3Cc3ccccc32)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H18Cl2F3N3O3/c29-18-7-11-21(22(30)13-18)26(38)34-19-8-5-16(6-9-19)27(39)36-15-20-10-12-24(25(37)28(31,32)33)35(20)14-17-3-1-2-4-23(17)36/h1-13H,14-15H2,(H,34,38)
InChIKeyDMXQYBJKFCXLOY-UHFFFAOYSA-N
XLogP7.00
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.37
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dichloro-N-[4-(6H-phenanthridine-5-carbonyl)phenyl]benzamide
CID 70059373
1-[5-(3-chloro-4-nitrobenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-2,2,2-trifluoroethanone
CID 54321538
2,4-dichloro-N-[2-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide
CID 70344026
N-[4-(9-chloro-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylacetamide
CID 70344744
2-chloro-4-(6H-phenanthridine-5-carbonyl)-N-phenylbenzamide
CID 70059578
2-chloro-N-[4-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-methylphenyl]-4-fluorobenzamide
CID 19957177
2,4-dichloro-N-[4-[9-(2,2,2-trichloroacetyl)-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl]phenyl]benzamide
CID 54471267
N-[4-(2-chloro-6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)phenyl]-2,4-dimethylbenzamide
CID 67624769
N-[4-(9-chloro-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-(2-methylphenyl)acetamide
CID 70344794
2,4-dichloro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide
CID 9203694
2,3-dichloro-N-[4-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)phenyl]benzamide
CID 67625330
2,2,2-trichloro-1-[5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone
CID 69314912

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-[9-(2,2,2-trifluoroacetyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[4-[9-(2,2,2-trifluoroacetyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzamide (CID 139660674) is 2,4-dichloro-N-[4-[9-(2,2,2-trifluoroacetyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[4-[9-(2,2,2-trifluoroacetyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[4-[9-(2,2,2-trifluoroacetyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzamide is O=C(Nc1ccc(C(=O)N2Cc3ccc(C(=O)C(F)(F)F)n3Cc3ccccc32)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[4-[9-(2,2,2-trifluoroacetyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzamide?
The InChIKey is DMXQYBJKFCXLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2F3N3O3/c29-18-7-11-21(22(30)13-18)26(38)34-19-8-5-16(6-9-19)27(39)36-15-20-10-12-24(25(37)28(31,32)33)35(20)14-17-3-1-2-4-23(17)36/h1-13H,14-15H2,(H,34,38).
What are the key properties of 2,4-dichloro-N-[4-[9-(2,2,2-trifluoroacetyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzamide?
2,4-dichloro-N-[4-[9-(2,2,2-trifluoroacetyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzamide has a molecular weight of 572.37 g/mol, XLogP of 7.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[4-[9-(2,2,2-trifluoroacetyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzamide is sourced from PubChem (CID 139660674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).