4-[(3-methoxyoxan-4-yl)amino]-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-1-one

C22H33F3N4O3 — CID 130413510

IUPAC4-[(3-methoxyoxan-4-yl)amino]-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-1-one
SMILESCCC(CCC(=O)N1CCN(c2cccc(C(F)(F)F)n2)CC1)NC1CCOCC1OC
InChIInChI=1S/C22H33F3N4O3/c1-3-16(26-17-9-14-32-15-18(17)31-2)7-8-21(30)29-12-10-28(11-13-29)20-6-4-5-19(27-20)22(23,24)25/h4-6,16-18,26H,3,7-15H2,1-2H3
InChIKeyZPAHRGRYHLWXBG-UHFFFAOYSA-N
MW458.53 g/mol
LogP2.70
Rot. Bonds8

About 4-[(3-methoxyoxan-4-yl)amino]-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-1-one

4-[(3-methoxyoxan-4-yl)amino]-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-1-one (PubChem CID 130413510) has the molecular formula C22H33F3N4O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is 4-[(3-methoxyoxan-4-yl)amino]-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name4-[(3-methoxyoxan-4-yl)amino]-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-1-one
PubChem CID130413510
Molecular FormulaC22H33F3N4O3
Molecular Weight458.53 g/mol
Exact Mass458.25
IUPAC Name4-[(3-methoxyoxan-4-yl)amino]-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-1-one
SMILESCCC(CCC(=O)N1CCN(c2cccc(C(F)(F)F)n2)CC1)NC1CCOCC1OC
InChIInChI=1S/C22H33F3N4O3/c1-3-16(26-17-9-14-32-15-18(17)31-2)7-8-21(30)29-12-10-28(11-13-29)20-6-4-5-19(27-20)22(23,24)25/h4-6,16-18,26H,3,7-15H2,1-2H3
InChIKeyZPAHRGRYHLWXBG-UHFFFAOYSA-N
XLogP2.70
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyoxan-4-yl)amino]-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-1-one?
The IUPAC name of 4-[(3-methoxyoxan-4-yl)amino]-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-1-one (CID 130413510) is 4-[(3-methoxyoxan-4-yl)amino]-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 4-[(3-methoxyoxan-4-yl)amino]-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-1-one?
The canonical SMILES for 4-[(3-methoxyoxan-4-yl)amino]-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-1-one is CCC(CCC(=O)N1CCN(c2cccc(C(F)(F)F)n2)CC1)NC1CCOCC1OC.
What is the InChIKey of 4-[(3-methoxyoxan-4-yl)amino]-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-1-one?
The InChIKey is ZPAHRGRYHLWXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N4O3/c1-3-16(26-17-9-14-32-15-18(17)31-2)7-8-21(30)29-12-10-28(11-13-29)20-6-4-5-19(27-20)22(23,24)25/h4-6,16-18,26H,3,7-15H2,1-2H3.
What are the key properties of 4-[(3-methoxyoxan-4-yl)amino]-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-1-one?
4-[(3-methoxyoxan-4-yl)amino]-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-1-one has a molecular weight of 458.53 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyoxan-4-yl)amino]-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 130413510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).