2-phenoxy-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide

C26H25F3N4O3 — CID 46053391

IUPAC2-phenoxy-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide
SMILESO=C(COc1ccccc1)Nc1ccc(N2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)nc1
InChIInChI=1S/C26H25F3N4O3/c27-26(28,29)20-9-7-19(8-10-20)25(35)33-14-4-13-32(15-16-33)23-12-11-21(17-30-23)31-24(34)18-36-22-5-2-1-3-6-22/h1-3,5-12,17H,4,13-16,18H2,(H,31,34)
InChIKeyWLIPPGWFPPISTA-UHFFFAOYSA-N
MW498.51 g/mol
LogP4.47
Rot. Bonds6

About 2-phenoxy-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide

2-phenoxy-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide (PubChem CID 46053391) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is 2-phenoxy-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-phenoxy-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide
PubChem CID46053391
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name2-phenoxy-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide
SMILESO=C(COc1ccccc1)Nc1ccc(N2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)nc1
InChIInChI=1S/C26H25F3N4O3/c27-26(28,29)20-9-7-19(8-10-20)25(35)33-14-4-13-32(15-16-33)23-12-11-21(17-30-23)31-24(34)18-36-22-5-2-1-3-6-22/h1-3,5-12,17H,4,13-16,18H2,(H,31,34)
InChIKeyWLIPPGWFPPISTA-UHFFFAOYSA-N
XLogP4.47
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenoxyacetamide
CID 46053392
N-[6-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenoxyacetamide
CID 42857103
3-methyl-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]but-2-enamide
CID 42857106
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 46629897
N-[6-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylacetamide
CID 46053238
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide
CID 46054009
1-[6-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46053555
1-[6-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea
CID 83285222
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
N-[4-(piperidine-1-carbonyl)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758551
2-phenoxy-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 110364837
2-(4-phenylmethoxyphenoxy)-N-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 134035859

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2-phenoxy-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide (CID 46053391) is 2-phenoxy-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-phenoxy-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-phenoxy-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide is O=C(COc1ccccc1)Nc1ccc(N2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)nc1.
What is the InChIKey of 2-phenoxy-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide?
The InChIKey is WLIPPGWFPPISTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c27-26(28,29)20-9-7-19(8-10-20)25(35)33-14-4-13-32(15-16-33)23-12-11-21(17-30-23)31-24(34)18-36-22-5-2-1-3-6-22/h1-3,5-12,17H,4,13-16,18H2,(H,31,34).
What are the key properties of 2-phenoxy-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide?
2-phenoxy-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide has a molecular weight of 498.51 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 46053391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).