2-methyl-N-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]furan-3-carboxamide

C21H24F3N3O3 — CID 78893856

IUPAC2-methyl-N-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]furan-3-carboxamide
SMILESCc1occc1C(=O)NCC(=O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H24F3N3O3/c1-15-18(7-12-30-15)20(29)25-13-19(28)27-9-2-8-26(10-11-27)14-16-3-5-17(6-4-16)21(22,23)24/h3-7,12H,2,8-11,13-14H2,1H3,(H,25,29)
InChIKeyNYSHFTJZWLCBFO-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.07
Rot. Bonds5

About 2-methyl-N-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]furan-3-carboxamide

2-methyl-N-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]furan-3-carboxamide (PubChem CID 78893856) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-methyl-N-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]furan-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]furan-3-carboxamide
PubChem CID78893856
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Name2-methyl-N-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]furan-3-carboxamide
SMILESCc1occc1C(=O)NCC(=O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H24F3N3O3/c1-15-18(7-12-30-15)20(29)25-13-19(28)27-9-2-8-26(10-11-27)14-16-3-5-17(6-4-16)21(22,23)24/h3-7,12H,2,8-11,13-14H2,1H3,(H,25,29)
InChIKeyNYSHFTJZWLCBFO-UHFFFAOYSA-N
XLogP3.07
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-N-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]furan-3-carboxamide with MolForge

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Related Compounds

2-methyl-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]furan-3-carboxamide
CID 55834295
N-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]-2-methylfuran-3-carboxamide
CID 55851005
2-(2-methoxyethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838229
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
2-(cyclopropylmethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 119838214
2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]furan-3-carboxamide
CID 25402935
4-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838199
(2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70727890
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
CID 78829276
2-methyl-N-[2-oxo-2-[(4R)-4-propylazepan-1-yl]ethyl]furan-3-carboxamide
CID 94812013
N-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-2-oxoethyl]-2-methylfuran-3-carboxamide
CID 55841381
4-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]amino]benzonitrile
CID 78841844

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]furan-3-carboxamide?
The IUPAC name of 2-methyl-N-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]furan-3-carboxamide (CID 78893856) is 2-methyl-N-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]furan-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]furan-3-carboxamide?
The canonical SMILES for 2-methyl-N-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]furan-3-carboxamide is Cc1occc1C(=O)NCC(=O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-methyl-N-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]furan-3-carboxamide?
The InChIKey is NYSHFTJZWLCBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-15-18(7-12-30-15)20(29)25-13-19(28)27-9-2-8-26(10-11-27)14-16-3-5-17(6-4-16)21(22,23)24/h3-7,12H,2,8-11,13-14H2,1H3,(H,25,29).
What are the key properties of 2-methyl-N-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]furan-3-carboxamide?
2-methyl-N-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]furan-3-carboxamide has a molecular weight of 423.44 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]furan-3-carboxamide is sourced from PubChem (CID 78893856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).