2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide

C22H26F3N3O3 — CID 55829823

IUPAC2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCOc1ccc(N2CCCN(C(C)C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H26F3N3O3/c1-16(21(29)26-17-4-8-20(9-5-17)31-22(23,24)25)27-12-3-13-28(15-14-27)18-6-10-19(30-2)11-7-18/h4-11,16H,3,12-15H2,1-2H3,(H,26,29)
InChIKeyKJOVMJHKTFENTP-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.13
Rot. Bonds6

About 2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide

2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 55829823) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
PubChem CID55829823
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Name2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCOc1ccc(N2CCCN(C(C)C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H26F3N3O3/c1-16(21(29)26-17-4-8-20(9-5-17)31-22(23,24)25)27-12-3-13-28(15-14-27)18-6-10-19(30-2)11-7-18/h4-11,16H,3,12-15H2,1-2H3,(H,26,29)
InChIKeyKJOVMJHKTFENTP-UHFFFAOYSA-N
XLogP4.13
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 18078500
(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 41445196
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylphenyl)propanamide
CID 18078494
4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 3867518
(2R)-2-(4-ethylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 92763017
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 1439451
(2R)-N-(3-fluoro-4-methylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 9461953
N-(3-chloro-4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 18093944
(2R)-N-(3-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 9461838
1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119907916
(2S)-2-(4-propylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 9390700
(2S)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 9461848

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of 2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide (CID 55829823) is 2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide is COc1ccc(N2CCCN(C(C)C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is KJOVMJHKTFENTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3/c1-16(21(29)26-17-4-8-20(9-5-17)31-22(23,24)25)27-12-3-13-28(15-14-27)18-6-10-19(30-2)11-7-18/h4-11,16H,3,12-15H2,1-2H3,(H,26,29).
What are the key properties of 2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 437.46 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 55829823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).