2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone

C16H21ClF2N4O — CID 171992948

IUPAC2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone
SMILESO=C(CC1CCN(c2ncc(Cl)cn2)CC1)N1CCC(F)(F)CC1
InChIInChI=1S/C16H21ClF2N4O/c17-13-10-20-15(21-11-13)23-5-1-12(2-6-23)9-14(24)22-7-3-16(18,19)4-8-22/h10-12H,1-9H2
InChIKeyQQNFDOYOENJPFL-UHFFFAOYSA-N
MW358.82 g/mol
LogP2.99
Rot. Bonds3

About 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone

2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone (PubChem CID 171992948) has the molecular formula C16H21ClF2N4O and a molecular weight of 358.82 g/mol. Its IUPAC name is 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone
PubChem CID171992948
Molecular FormulaC16H21ClF2N4O
Molecular Weight358.82 g/mol
Exact Mass358.14
IUPAC Name2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone
SMILESO=C(CC1CCN(c2ncc(Cl)cn2)CC1)N1CCC(F)(F)CC1
InChIInChI=1S/C16H21ClF2N4O/c17-13-10-20-15(21-11-13)23-5-1-12(2-6-23)9-14(24)22-7-3-16(18,19)4-8-22/h10-12H,1-9H2
InChIKeyQQNFDOYOENJPFL-UHFFFAOYSA-N
XLogP2.99
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone with MolForge

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Related Compounds

1-{4-[4-(5-Fluoro-pyrimidin-2-yl)-piperazin-1-yl]-butyl}-4,4-dimethyl-piperidine-2,6-dione
CID 13254321
US9624218, Example 18
CID 138374304
2-[4-(5-Chloropyrimidin-2-yl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 75382033
8-(4-(4-(5-Chloropyrimidin-2-yl)piperazin-1-yl)butyl)-8-azaspiro(4.5)decane-7,9-dione
CID 129318579
1-[[1-[5-Chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one
CID 14554114
1-[4-[4-(5-Fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-4,4-dimethyl-1-oxidopiperidin-1-ium-2-one
CID 88735805
1-[1-[5-(Trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one
CID 164884537
2-[1-[5-(Trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
CID 168150251
3-(1-Methylpiperidin-4-yl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]pyrazin-2-one
CID 169205086
(5-chloropyrimidin-2-yl) (5R)-3,3-difluoro-5-(2-oxopiperidin-1-yl)piperidine-1-carboxylate
CID 171523979
(3-Propylazetidin-1-yl)-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
CID 175912202
Piperidin-3-yl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone;hydrochloride
CID 176212503

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone?
The IUPAC name of 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone (CID 171992948) is 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone?
The canonical SMILES for 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone is O=C(CC1CCN(c2ncc(Cl)cn2)CC1)N1CCC(F)(F)CC1.
What is the InChIKey of 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone?
The InChIKey is QQNFDOYOENJPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF2N4O/c17-13-10-20-15(21-11-13)23-5-1-12(2-6-23)9-14(24)22-7-3-16(18,19)4-8-22/h10-12H,1-9H2.
What are the key properties of 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone?
2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone has a molecular weight of 358.82 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone is sourced from PubChem (CID 171992948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).