ethyl 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate

C21H24F3N3O3 — CID 56526112

IUPACethyl 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(Cc3ccc(OC(F)(F)F)cc3)CC2)nc1
InChIInChI=1S/C21H24F3N3O3/c1-2-29-20(28)17-6-9-19(25-14-17)27-11-3-10-26(12-13-27)15-16-4-7-18(8-5-16)30-21(22,23)24/h4-9,14H,2-3,10-13,15H2,1H3
InChIKeyPGCTUKRIRHGRPY-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.87
Rot. Bonds6

About ethyl 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate (PubChem CID 56526112) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is ethyl 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
PubChem CID56526112
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Nameethyl 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(Cc3ccc(OC(F)(F)F)cc3)CC2)nc1
InChIInChI=1S/C21H24F3N3O3/c1-2-29-20(28)17-6-9-19(25-14-17)27-11-3-10-26(12-13-27)15-16-4-7-18(8-5-16)30-21(22,23)24/h4-9,14H,2-3,10-13,15H2,1H3
InChIKeyPGCTUKRIRHGRPY-UHFFFAOYSA-N
XLogP3.87
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 38775271
ethyl 6-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359448
ethyl 6-[4-(2-chloro-4-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133360399
1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethoxy)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 133489362
ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
CID 36730820
ethyl 6-[4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 55828227
ethyl 6-[4-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate
CID 33370979
ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55579197
ethyl 6-[4-[(4-methoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 51128296
ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 36553857
ethyl 6-[4-(4-carbamoylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133307554

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate (CID 56526112) is ethyl 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCCN(Cc3ccc(OC(F)(F)F)cc3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The InChIKey is PGCTUKRIRHGRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-2-29-20(28)17-6-9-19(25-14-17)27-11-3-10-26(12-13-27)15-16-4-7-18(8-5-16)30-21(22,23)24/h4-9,14H,2-3,10-13,15H2,1H3.
What are the key properties of ethyl 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate has a molecular weight of 423.44 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 56526112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).