(4-pyrrol-1-ylphenyl)-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone

C23H20F3N3O2 — CID 108547486

IUPAC(4-pyrrol-1-ylphenyl)-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(-n2cccc2)cc1)N1CCCN(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C23H20F3N3O2/c24-19-9-8-18(20(25)21(19)26)23(31)29-13-3-12-28(14-15-29)22(30)16-4-6-17(7-5-16)27-10-1-2-11-27/h1-2,4-11H,3,12-15H2
InChIKeyZKISZXCXVNLVBQ-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.88
Rot. Bonds3

About (4-pyrrol-1-ylphenyl)-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone

(4-pyrrol-1-ylphenyl)-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 108547486) has the molecular formula C23H20F3N3O2 and a molecular weight of 427.43 g/mol. Its IUPAC name is (4-pyrrol-1-ylphenyl)-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-pyrrol-1-ylphenyl)-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID108547486
Molecular FormulaC23H20F3N3O2
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name(4-pyrrol-1-ylphenyl)-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(-n2cccc2)cc1)N1CCCN(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C23H20F3N3O2/c24-19-9-8-18(20(25)21(19)26)23(31)29-13-3-12-28(14-15-29)22(30)16-4-6-17(7-5-16)27-10-1-2-11-27/h1-2,4-11H,3,12-15H2
InChIKeyZKISZXCXVNLVBQ-UHFFFAOYSA-N
XLogP3.88
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

pyrrolidin-1-yl-(4-pyrrol-1-ylphenyl)methanone
CID 3728001
piperidin-1-yl-(4-pyrrol-1-ylphenyl)methanone
CID 1472874
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 108546179
1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110808668
cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797846
(4-phenylphenyl)-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]methanone
CID 108533783
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 110810041
2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545585
(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 131704030
N-propan-2-yl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811670
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 108543796
[4-(4-bromophenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 113077273

Frequently Asked Questions

What is the IUPAC name of (4-pyrrol-1-ylphenyl)-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-pyrrol-1-ylphenyl)-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone (CID 108547486) is (4-pyrrol-1-ylphenyl)-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-pyrrol-1-ylphenyl)-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-pyrrol-1-ylphenyl)-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc(-n2cccc2)cc1)N1CCCN(C(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of (4-pyrrol-1-ylphenyl)-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is ZKISZXCXVNLVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2/c24-19-9-8-18(20(25)21(19)26)23(31)29-13-3-12-28(14-15-29)22(30)16-4-6-17(7-5-16)27-10-1-2-11-27/h1-2,4-11H,3,12-15H2.
What are the key properties of (4-pyrrol-1-ylphenyl)-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone?
(4-pyrrol-1-ylphenyl)-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 427.43 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrrol-1-ylphenyl)-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 108547486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).