1-methyl-3-[(3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]piperidin-1-yl]pyrazin-2-one

C17H25F3N4O — CID 129331977

IUPAC1-methyl-3-[(3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]piperidin-1-yl]pyrazin-2-one
SMILESCn1ccnc(N2CCC[C@H](NC3CCC(C(F)(F)F)CC3)C2)c1=O
InChIInChI=1S/C17H25F3N4O/c1-23-10-8-21-15(16(23)25)24-9-2-3-14(11-24)22-13-6-4-12(5-7-13)17(18,19)20/h8,10,12-14,22H,2-7,9,11H2,1H3/t12?,13?,14-/m0/s1
InChIKeyCRQKGLYKTSIKKN-RUXDESIVSA-N
MW358.41 g/mol
LogP2.46
Rot. Bonds3

About 1-methyl-3-[(3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]piperidin-1-yl]pyrazin-2-one

1-methyl-3-[(3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]piperidin-1-yl]pyrazin-2-one (PubChem CID 129331977) has the molecular formula C17H25F3N4O and a molecular weight of 358.41 g/mol. Its IUPAC name is 1-methyl-3-[(3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]piperidin-1-yl]pyrazin-2-one.

Molecular Properties

Compound Name1-methyl-3-[(3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]piperidin-1-yl]pyrazin-2-one
PubChem CID129331977
Molecular FormulaC17H25F3N4O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC Name1-methyl-3-[(3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]piperidin-1-yl]pyrazin-2-one
SMILESCn1ccnc(N2CCC[C@H](NC3CCC(C(F)(F)F)CC3)C2)c1=O
InChIInChI=1S/C17H25F3N4O/c1-23-10-8-21-15(16(23)25)24-9-2-3-14(11-24)22-13-6-4-12(5-7-13)17(18,19)20/h8,10,12-14,22H,2-7,9,11H2,1H3/t12?,13?,14-/m0/s1
InChIKeyCRQKGLYKTSIKKN-RUXDESIVSA-N
XLogP2.46
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]piperidin-1-yl]pyrazin-2-one?
The IUPAC name of 1-methyl-3-[(3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]piperidin-1-yl]pyrazin-2-one (CID 129331977) is 1-methyl-3-[(3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]piperidin-1-yl]pyrazin-2-one.
What is the SMILES notation for 1-methyl-3-[(3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]piperidin-1-yl]pyrazin-2-one?
The canonical SMILES for 1-methyl-3-[(3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]piperidin-1-yl]pyrazin-2-one is Cn1ccnc(N2CCC[C@H](NC3CCC(C(F)(F)F)CC3)C2)c1=O.
What is the InChIKey of 1-methyl-3-[(3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]piperidin-1-yl]pyrazin-2-one?
The InChIKey is CRQKGLYKTSIKKN-RUXDESIVSA-N. The full InChI is InChI=1S/C17H25F3N4O/c1-23-10-8-21-15(16(23)25)24-9-2-3-14(11-24)22-13-6-4-12(5-7-13)17(18,19)20/h8,10,12-14,22H,2-7,9,11H2,1H3/t12?,13?,14-/m0/s1.
What are the key properties of 1-methyl-3-[(3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]piperidin-1-yl]pyrazin-2-one?
1-methyl-3-[(3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]piperidin-1-yl]pyrazin-2-one has a molecular weight of 358.41 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]piperidin-1-yl]pyrazin-2-one is sourced from PubChem (CID 129331977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).