1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione

C22H21F3N4O3 — CID 46448035

IUPAC1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione
SMILESO=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H21F3N4O3/c23-22(24,25)16-4-7-18(26-14-16)27-10-1-11-28(13-12-27)21(32)15-2-5-17(6-3-15)29-19(30)8-9-20(29)31/h2-7,14H,1,8-13H2
InChIKeyDOMDUJRPMRRPDC-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.11
Rot. Bonds3

About 1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione

1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione (PubChem CID 46448035) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is 1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione
PubChem CID46448035
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione
SMILESO=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H21F3N4O3/c23-22(24,25)16-4-7-18(26-14-16)27-10-1-11-28(13-12-27)21(32)15-2-5-17(6-3-15)29-19(30)8-9-20(29)31/h2-7,14H,1,8-13H2
InChIKeyDOMDUJRPMRRPDC-UHFFFAOYSA-N
XLogP3.11
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 22107997
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 46629897
1-[[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 27809884
(3,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414431
(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605
4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzamide
CID 30863667
(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 22108115
N-cyclopropyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 46628428
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46628473
5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 175979853
(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione (CID 46448035) is 1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione is O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione?
The InChIKey is DOMDUJRPMRRPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c23-22(24,25)16-4-7-18(26-14-16)27-10-1-11-28(13-12-27)21(32)15-2-5-17(6-3-15)29-19(30)8-9-20(29)31/h2-7,14H,1,8-13H2.
What are the key properties of 1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione?
1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione has a molecular weight of 446.43 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 46448035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).