oxan-4-yl-[(2S)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone

C22H31F3N4O2 — CID 95327964

IUPACoxan-4-yl-[(2S)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone
SMILESO=C(C1CCOCC1)N1CCCCC[C@H]1C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C22H31F3N4O2/c23-22(24,25)19-5-10-26-21(27-19)28-12-6-16(7-13-28)18-4-2-1-3-11-29(18)20(30)17-8-14-31-15-9-17/h5,10,16-18H,1-4,6-9,11-15H2/t18-/m0/s1
InChIKeyMGSBCFCOVXYALC-SFHVURJKSA-N
MW440.51 g/mol
LogP3.91
Rot. Bonds3

About oxan-4-yl-[(2S)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone

oxan-4-yl-[(2S)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone (PubChem CID 95327964) has the molecular formula C22H31F3N4O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is oxan-4-yl-[(2S)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone.

Molecular Properties

Compound Nameoxan-4-yl-[(2S)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone
PubChem CID95327964
Molecular FormulaC22H31F3N4O2
Molecular Weight440.51 g/mol
Exact Mass440.24
IUPAC Nameoxan-4-yl-[(2S)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone
SMILESO=C(C1CCOCC1)N1CCCCC[C@H]1C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C22H31F3N4O2/c23-22(24,25)19-5-10-26-21(27-19)28-12-6-16(7-13-28)18-4-2-1-3-11-29(18)20(30)17-8-14-31-15-9-17/h5,10,16-18H,1-4,6-9,11-15H2/t18-/m0/s1
InChIKeyMGSBCFCOVXYALC-SFHVURJKSA-N
XLogP3.91
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl-[(2S)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone?
The IUPAC name of oxan-4-yl-[(2S)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone (CID 95327964) is oxan-4-yl-[(2S)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone.
What is the SMILES notation for oxan-4-yl-[(2S)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone?
The canonical SMILES for oxan-4-yl-[(2S)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone is O=C(C1CCOCC1)N1CCCCC[C@H]1C1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of oxan-4-yl-[(2S)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone?
The InChIKey is MGSBCFCOVXYALC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31F3N4O2/c23-22(24,25)19-5-10-26-21(27-19)28-12-6-16(7-13-28)18-4-2-1-3-11-29(18)20(30)17-8-14-31-15-9-17/h5,10,16-18H,1-4,6-9,11-15H2/t18-/m0/s1.
What are the key properties of oxan-4-yl-[(2S)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone?
oxan-4-yl-[(2S)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone has a molecular weight of 440.51 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl-[(2S)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone is sourced from PubChem (CID 95327964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).