1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethoxy)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone

C17H23F3N4O2 — CID 133489362

IUPAC1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethoxy)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(CN1CCCN(c2ccc(OC(F)(F)F)cn2)CC1)N1CCCC1
InChIInChI=1S/C17H23F3N4O2/c18-17(19,20)26-14-4-5-15(21-12-14)23-9-3-6-22(10-11-23)13-16(25)24-7-1-2-8-24/h4-5,12H,1-3,6-11,13H2
InChIKeyBXDKJIUPRCTHGZ-UHFFFAOYSA-N
MW372.39 g/mol
LogP2.11
Rot. Bonds4

About 1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethoxy)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone

1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethoxy)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 133489362) has the molecular formula C17H23F3N4O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethoxy)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethoxy)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
PubChem CID133489362
Molecular FormulaC17H23F3N4O2
Molecular Weight372.39 g/mol
Exact Mass372.18
IUPAC Name1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethoxy)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(CN1CCCN(c2ccc(OC(F)(F)F)cn2)CC1)N1CCCC1
InChIInChI=1S/C17H23F3N4O2/c18-17(19,20)26-14-4-5-15(21-12-14)23-9-3-6-22(10-11-23)13-16(25)24-7-1-2-8-24/h4-5,12H,1-3,6-11,13H2
InChIKeyBXDKJIUPRCTHGZ-UHFFFAOYSA-N
XLogP2.11
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethoxy)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(azepan-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78788182
1-[5-(trifluoromethoxy)-2-pyridinyl]azepane
CID 133487864
2-[4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-1-yl]ethanol
CID 133488124
6-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 35919863
1-(2,2,3,3-tetrafluoropropyl)-4-[5-(trifluoromethoxy)-2-pyridinyl]piperazine
CID 167756362
ethyl 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 56526112
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[5-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]piperazin-1-yl]ethanone
CID 57442993
1-(2,6-dimethylpiperidin-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 55412875
1-piperidin-1-yl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78782292
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 35161586
1-pyridin-2-yl-4-[5-(trifluoromethoxy)-2-pyridinyl]piperazine
CID 133488140
N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-5-(trifluoromethoxy)pyridin-2-amine
CID 86816281

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethoxy)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethoxy)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone (CID 133489362) is 1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethoxy)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethoxy)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethoxy)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone is O=C(CN1CCCN(c2ccc(OC(F)(F)F)cn2)CC1)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethoxy)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is BXDKJIUPRCTHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O2/c18-17(19,20)26-14-4-5-15(21-12-14)23-9-3-6-22(10-11-23)13-16(25)24-7-1-2-8-24/h4-5,12H,1-3,6-11,13H2.
What are the key properties of 1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethoxy)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethoxy)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 372.39 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethoxy)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 133489362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).