(4S,5S)-5-(4,4-difluoropiperidin-1-yl)-1-(4,6-dimethylpyrimidin-2-yl)azepan-4-ol

C17H26F2N4O — CID 110128385

IUPAC(4S,5S)-5-(4,4-difluoropiperidin-1-yl)-1-(4,6-dimethylpyrimidin-2-yl)azepan-4-ol
SMILESCc1cc(C)nc(N2CC[C@H](O)[C@@H](N3CCC(F)(F)CC3)CC2)n1
InChIInChI=1S/C17H26F2N4O/c1-12-11-13(2)21-16(20-12)23-7-3-14(15(24)4-8-23)22-9-5-17(18,19)6-10-22/h11,14-15,24H,3-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyXMVOIBDXTQWFPZ-GJZGRUSLSA-N
MW340.42 g/mol
LogP2.15
Rot. Bonds2

About (4S,5S)-5-(4,4-difluoropiperidin-1-yl)-1-(4,6-dimethylpyrimidin-2-yl)azepan-4-ol

(4S,5S)-5-(4,4-difluoropiperidin-1-yl)-1-(4,6-dimethylpyrimidin-2-yl)azepan-4-ol (PubChem CID 110128385) has the molecular formula C17H26F2N4O and a molecular weight of 340.42 g/mol. Its IUPAC name is (4S,5S)-5-(4,4-difluoropiperidin-1-yl)-1-(4,6-dimethylpyrimidin-2-yl)azepan-4-ol.

Molecular Properties

Compound Name(4S,5S)-5-(4,4-difluoropiperidin-1-yl)-1-(4,6-dimethylpyrimidin-2-yl)azepan-4-ol
PubChem CID110128385
Molecular FormulaC17H26F2N4O
Molecular Weight340.42 g/mol
Exact Mass340.21
IUPAC Name(4S,5S)-5-(4,4-difluoropiperidin-1-yl)-1-(4,6-dimethylpyrimidin-2-yl)azepan-4-ol
SMILESCc1cc(C)nc(N2CC[C@H](O)[C@@H](N3CCC(F)(F)CC3)CC2)n1
InChIInChI=1S/C17H26F2N4O/c1-12-11-13(2)21-16(20-12)23-7-3-14(15(24)4-8-23)22-9-5-17(18,19)6-10-22/h11,14-15,24H,3-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyXMVOIBDXTQWFPZ-GJZGRUSLSA-N
XLogP2.15
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(4,4-difluoropiperidin-1-yl)-1-(4,6-dimethylpyrimidin-2-yl)azepan-4-ol?
The IUPAC name of (4S,5S)-5-(4,4-difluoropiperidin-1-yl)-1-(4,6-dimethylpyrimidin-2-yl)azepan-4-ol (CID 110128385) is (4S,5S)-5-(4,4-difluoropiperidin-1-yl)-1-(4,6-dimethylpyrimidin-2-yl)azepan-4-ol.
What is the SMILES notation for (4S,5S)-5-(4,4-difluoropiperidin-1-yl)-1-(4,6-dimethylpyrimidin-2-yl)azepan-4-ol?
The canonical SMILES for (4S,5S)-5-(4,4-difluoropiperidin-1-yl)-1-(4,6-dimethylpyrimidin-2-yl)azepan-4-ol is Cc1cc(C)nc(N2CC[C@H](O)[C@@H](N3CCC(F)(F)CC3)CC2)n1.
What is the InChIKey of (4S,5S)-5-(4,4-difluoropiperidin-1-yl)-1-(4,6-dimethylpyrimidin-2-yl)azepan-4-ol?
The InChIKey is XMVOIBDXTQWFPZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H26F2N4O/c1-12-11-13(2)21-16(20-12)23-7-3-14(15(24)4-8-23)22-9-5-17(18,19)6-10-22/h11,14-15,24H,3-10H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (4S,5S)-5-(4,4-difluoropiperidin-1-yl)-1-(4,6-dimethylpyrimidin-2-yl)azepan-4-ol?
(4S,5S)-5-(4,4-difluoropiperidin-1-yl)-1-(4,6-dimethylpyrimidin-2-yl)azepan-4-ol has a molecular weight of 340.42 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(4,4-difluoropiperidin-1-yl)-1-(4,6-dimethylpyrimidin-2-yl)azepan-4-ol is sourced from PubChem (CID 110128385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).