1-(oxan-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane

C16H22F3N3O — CID 138997912

IUPAC1-(oxan-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
SMILESFC(F)(F)c1ccc(N2CCCN(C3CCCOC3)CC2)nc1
InChIInChI=1S/C16H22F3N3O/c17-16(18,19)13-4-5-15(20-11-13)22-7-2-6-21(8-9-22)14-3-1-10-23-12-14/h4-5,11,14H,1-3,6-10,12H2
InChIKeyGHALFSXMEAOJCU-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.79
Rot. Bonds2

About 1-(oxan-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane

1-(oxan-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane (PubChem CID 138997912) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is 1-(oxan-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(oxan-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
PubChem CID138997912
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC Name1-(oxan-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
SMILESFC(F)(F)c1ccc(N2CCCN(C3CCCOC3)CC2)nc1
InChIInChI=1S/C16H22F3N3O/c17-16(18,19)13-4-5-15(20-11-13)22-7-2-6-21(8-9-22)14-3-1-10-23-12-14/h4-5,11,14H,1-3,6-10,12H2
InChIKeyGHALFSXMEAOJCU-UHFFFAOYSA-N
XLogP2.79
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 166602960
3-piperidin-1-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
CID 165433334
1-[(1-cyclopropylpiperidin-3-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 24876993
4-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 122282533
[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]azanium
CID 28873857
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridin-3-amine
CID 2741603
1-(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24592288
morpholin-4-yl-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 165434630
1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 2760779
(3S,4R)-3-[(2R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]oxan-4-ol
CID 129352763
2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethanamine
CID 63761657

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The IUPAC name of 1-(oxan-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane (CID 138997912) is 1-(oxan-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane.
What is the SMILES notation for 1-(oxan-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The canonical SMILES for 1-(oxan-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane is FC(F)(F)c1ccc(N2CCCN(C3CCCOC3)CC2)nc1.
What is the InChIKey of 1-(oxan-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The InChIKey is GHALFSXMEAOJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O/c17-16(18,19)13-4-5-15(20-11-13)22-7-2-6-21(8-9-22)14-3-1-10-23-12-14/h4-5,11,14H,1-3,6-10,12H2.
What are the key properties of 1-(oxan-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
1-(oxan-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane has a molecular weight of 329.37 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-3-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane is sourced from PubChem (CID 138997912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).