(4,4-difluorocyclohexyl)-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]methanone

C18H26F2N4O — CID 124945613

IUPAC(4,4-difluorocyclohexyl)-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]methanone
SMILESCNc1nccnc1C[C@@H]1CCCN(C(=O)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C18H26F2N4O/c1-21-16-15(22-8-9-23-16)11-13-3-2-10-24(12-13)17(25)14-4-6-18(19,20)7-5-14/h8-9,13-14H,2-7,10-12H2,1H3,(H,21,23)/t13-/m0/s1
InChIKeyBSGLJCSTJJSMGU-ZDUSSCGKSA-N
MW352.43 g/mol
LogP3.12
Rot. Bonds4

About (4,4-difluorocyclohexyl)-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]methanone

(4,4-difluorocyclohexyl)-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]methanone (PubChem CID 124945613) has the molecular formula C18H26F2N4O and a molecular weight of 352.43 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]methanone
PubChem CID124945613
Molecular FormulaC18H26F2N4O
Molecular Weight352.43 g/mol
Exact Mass352.21
IUPAC Name(4,4-difluorocyclohexyl)-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]methanone
SMILESCNc1nccnc1C[C@@H]1CCCN(C(=O)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C18H26F2N4O/c1-21-16-15(22-8-9-23-16)11-13-3-2-10-24(12-13)17(25)14-4-6-18(19,20)7-5-14/h8-9,13-14H,2-7,10-12H2,1H3,(H,21,23)/t13-/m0/s1
InChIKeyBSGLJCSTJJSMGU-ZDUSSCGKSA-N
XLogP3.12
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of (4,4-difluorocyclohexyl)-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]methanone (CID 124945613) is (4,4-difluorocyclohexyl)-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4,4-difluorocyclohexyl)-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (4,4-difluorocyclohexyl)-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]methanone is CNc1nccnc1C[C@@H]1CCCN(C(=O)C2CCC(F)(F)CC2)C1.
What is the InChIKey of (4,4-difluorocyclohexyl)-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is BSGLJCSTJJSMGU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26F2N4O/c1-21-16-15(22-8-9-23-16)11-13-3-2-10-24(12-13)17(25)14-4-6-18(19,20)7-5-14/h8-9,13-14H,2-7,10-12H2,1H3,(H,21,23)/t13-/m0/s1.
What are the key properties of (4,4-difluorocyclohexyl)-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]methanone?
(4,4-difluorocyclohexyl)-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 352.43 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 124945613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).