2,2-difluoro-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;2,2-dimethyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;3,3-dimethyl-1-(4-propan-2-ylpiperidin-1-yl)butan-1-one

C36H69F2N5O3 — CID 159299521

IUPAC2,2-difluoro-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;2,2-dimethyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;3,3-dimethyl-1-(4-propan-2-ylpiperidin-1-yl)butan-1-one
SMILESCC(C)C1CCN(C(=O)CC(C)(C)C)CC1.CC(C)N1CCN(C(=O)C(C)(C)C)CC1.CC(C)N1CCN(C(=O)C(C)(F)F)CC1
InChIInChI=1S/C14H27NO.C12H24N2O.C10H18F2N2O/c1-11(2)12-6-8-15(9-7-12)13(16)10-14(3,4)5;1-10(2)13-6-8-14(9-7-13)11(15)12(3,4)5;1-8(2)13-4-6-14(7-5-13)9(15)10(3,11)12/h11-12H,6-10H2,1-5H3;10H,6-9H2,1-5H3;8H,4-7H2,1-3H3
InChIKeyLBDOHUSVWNBBQG-UHFFFAOYSA-N
MW657.98 g/mol
LogP6.10
Rot. Bonds5

About 2,2-difluoro-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;2,2-dimethyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;3,3-dimethyl-1-(4-propan-2-ylpiperidin-1-yl)butan-1-one

2,2-difluoro-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;2,2-dimethyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;3,3-dimethyl-1-(4-propan-2-ylpiperidin-1-yl)butan-1-one (PubChem CID 159299521) has the molecular formula C36H69F2N5O3 and a molecular weight of 657.98 g/mol. Its IUPAC name is 2,2-difluoro-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;2,2-dimethyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;3,3-dimethyl-1-(4-propan-2-ylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name2,2-difluoro-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;2,2-dimethyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;3,3-dimethyl-1-(4-propan-2-ylpiperidin-1-yl)butan-1-one
PubChem CID159299521
Molecular FormulaC36H69F2N5O3
Molecular Weight657.98 g/mol
Exact Mass657.54
IUPAC Name2,2-difluoro-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;2,2-dimethyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;3,3-dimethyl-1-(4-propan-2-ylpiperidin-1-yl)butan-1-one
SMILESCC(C)C1CCN(C(=O)CC(C)(C)C)CC1.CC(C)N1CCN(C(=O)C(C)(C)C)CC1.CC(C)N1CCN(C(=O)C(C)(F)F)CC1
InChIInChI=1S/C14H27NO.C12H24N2O.C10H18F2N2O/c1-11(2)12-6-8-15(9-7-12)13(16)10-14(3,4)5;1-10(2)13-6-8-14(9-7-13)11(15)12(3,4)5;1-8(2)13-4-6-14(7-5-13)9(15)10(3,11)12/h11-12H,6-10H2,1-5H3;10H,6-9H2,1-5H3;8H,4-7H2,1-3H3
InChIKeyLBDOHUSVWNBBQG-UHFFFAOYSA-N
XLogP6.10
TPSA67.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.98
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2-difluoro-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;2,2-dimethyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;3,3-dimethyl-1-(4-propan-2-ylpiperidin-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-Tert-butylpiperidin-4-yl)-[4-[2-[(1-tert-butylpiperidin-4-yl)-(2,2,2-trifluoroethyl)amino]ethyl-methylamino]piperidin-1-yl]methanone
CID 129149462
(3S)-1-[(2S)-1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one
CID 138685871
(3S)-1-[1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one
CID 138685873
[4-(dimethylamino)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;N,1-dimethyl-N-(2,2,2-trifluoroethyl)piperidin-4-amine;ethane
CID 144962761
1-[4-[1-[[3,3-Difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]ethanone;ethane
CID 176558181
1-[4-(5,5-Difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)piperidin-1-yl]propan-1-one
CID 176558295
1-[9-[(4R)-3,3-difluoro-1-[(2S)-3-methylbutan-2-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one
CID 176558404
1-[4-[[1-[3,3-Difluoro-1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]propan-1-one;ethane
CID 176558567
1-[9-[3-Fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one
CID 176558596
1-[9-[3,3-Difluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one
CID 176558620
1-[9-[(4S)-3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one;ethane
CID 176558760
1-[4-[1-[(4S)-3,3-difluoro-1-propylpiperidin-4-yl]piperidin-4-yl]piperidin-1-yl]propan-1-one
CID 176558822

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;2,2-dimethyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;3,3-dimethyl-1-(4-propan-2-ylpiperidin-1-yl)butan-1-one?
The IUPAC name of 2,2-difluoro-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;2,2-dimethyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;3,3-dimethyl-1-(4-propan-2-ylpiperidin-1-yl)butan-1-one (CID 159299521) is 2,2-difluoro-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;2,2-dimethyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;3,3-dimethyl-1-(4-propan-2-ylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 2,2-difluoro-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;2,2-dimethyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;3,3-dimethyl-1-(4-propan-2-ylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 2,2-difluoro-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;2,2-dimethyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;3,3-dimethyl-1-(4-propan-2-ylpiperidin-1-yl)butan-1-one is CC(C)C1CCN(C(=O)CC(C)(C)C)CC1.CC(C)N1CCN(C(=O)C(C)(C)C)CC1.CC(C)N1CCN(C(=O)C(C)(F)F)CC1.
What is the InChIKey of 2,2-difluoro-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;2,2-dimethyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;3,3-dimethyl-1-(4-propan-2-ylpiperidin-1-yl)butan-1-one?
The InChIKey is LBDOHUSVWNBBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO.C12H24N2O.C10H18F2N2O/c1-11(2)12-6-8-15(9-7-12)13(16)10-14(3,4)5;1-10(2)13-6-8-14(9-7-13)11(15)12(3,4)5;1-8(2)13-4-6-14(7-5-13)9(15)10(3,11)12/h11-12H,6-10H2,1-5H3;10H,6-9H2,1-5H3;8H,4-7H2,1-3H3.
What are the key properties of 2,2-difluoro-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;2,2-dimethyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;3,3-dimethyl-1-(4-propan-2-ylpiperidin-1-yl)butan-1-one?
2,2-difluoro-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;2,2-dimethyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;3,3-dimethyl-1-(4-propan-2-ylpiperidin-1-yl)butan-1-one has a molecular weight of 657.98 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;2,2-dimethyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;3,3-dimethyl-1-(4-propan-2-ylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 159299521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).