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

C22H31F3N4O2 — CID 95327965

IUPACoxan-4-yl-[(2R)-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-/m1/s1
InChIKeyMGSBCFCOVXYALC-GOSISDBHSA-N
MW440.51 g/mol
LogP3.91
Rot. Bonds3

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

oxan-4-yl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone (PubChem CID 95327965) has the molecular formula C22H31F3N4O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is oxan-4-yl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone.

Molecular Properties

Compound Nameoxan-4-yl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone
PubChem CID95327965
Molecular FormulaC22H31F3N4O2
Molecular Weight440.51 g/mol
Exact Mass440.24
IUPAC Nameoxan-4-yl-[(2R)-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-/m1/s1
InChIKeyMGSBCFCOVXYALC-GOSISDBHSA-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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Related Compounds

phenyl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone
CID 95331350
morpholin-4-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone
CID 165434652
3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
CID 36724245
[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 67365390
[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol
CID 26986145
1-cyclopropylsulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
CID 154580992
methyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
CID 112731125
1-[(2R)-2-[(2R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95315380
cyclohexyl-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 70703659
2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid
CID 67364339
1-cyclohexyl-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea
CID 2810981
N-methyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonamide
CID 48736158

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone?
The IUPAC name of oxan-4-yl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone (CID 95327965) is oxan-4-yl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone.
What is the SMILES notation for oxan-4-yl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone?
The canonical SMILES for oxan-4-yl-[(2R)-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-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone?
The InChIKey is MGSBCFCOVXYALC-GOSISDBHSA-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-/m1/s1.
What are the key properties of oxan-4-yl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone?
oxan-4-yl-[(2R)-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-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone is sourced from PubChem (CID 95327965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).