bis(1-[3,3-difluoro-1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]-3-methylbutan-2-one);1-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;N-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]-2-methylpropanamide;1-[3-fluoro-1-(1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;3-methyl-1-[1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]butan-2-one

C96H172F9N13O6 — CID 167679984

IUPACbis(1-[3,3-difluoro-1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]-3-methylbutan-2-one);1-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;N-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]-2-methylpropanamide;1-[3-fluoro-1-(1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;3-methyl-1-[1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]butan-2-one
SMILESCC(C)C(=O)CC1(F)CN(C2CCN(C(C)C)CC2)C1.CC(C)C(=O)CC1CCN(C2CN(C(C)C)C2)CC1.CC(C)C(=O)CC1CCN(C2CN(C(C)C)C2)CC1(F)F.CC(C)C(=O)CC1CCN(C2CN(C(C)C)C2)CC1(F)F.CC(C)C(=O)CC1CN(C2CCN(C(C)C)CC2(F)F)C1.CC(C)C(=O)NC1CCN(C2CCN(C(C)C)CC2(F)F)C1
InChIInChI=1S/C16H29F2N3O.3C16H28F2N2O.C16H29FN2O.C16H30N2O/c1-11(2)15(22)19-13-5-7-20(9-13)14-6-8-21(12(3)4)10-16(14,17)18;1-11(2)14(21)7-13-8-20(9-13)15-5-6-19(12(3)4)10-16(15,17)18;2*1-11(2)15(21)7-13-5-6-19(10-16(13,17)18)14-8-20(9-14)12(3)4;1-12(2)15(20)9-16(17)10-19(11-16)14-5-7-18(8-6-14)13(3)4;1-12(2)16(19)9-14-5-7-17(8-6-14)15-10-18(11-15)13(3)4/h11-14H,5-10H2,1-4H3,(H,19,22);11-13,15H,5-10H2,1-4H3;2*11-14H,5-10H2,1-4H3;12-14H,5-11H2,1-4H3;12-15H,5-11H2,1-4H3
InChIKeyVJSOREOHQCEXGZ-UHFFFAOYSA-N
MW1775.50 g/mol
LogP14.81
Rot. Bonds29

About bis(1-[3,3-difluoro-1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]-3-methylbutan-2-one);1-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;N-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]-2-methylpropanamide;1-[3-fluoro-1-(1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;3-methyl-1-[1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]butan-2-one

bis(1-[3,3-difluoro-1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]-3-methylbutan-2-one);1-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;N-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]-2-methylpropanamide;1-[3-fluoro-1-(1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;3-methyl-1-[1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]butan-2-one (PubChem CID 167679984) has the molecular formula C96H172F9N13O6 and a molecular weight of 1775.50 g/mol. Its IUPAC name is bis(1-[3,3-difluoro-1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]-3-methylbutan-2-one);1-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;N-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]-2-methylpropanamide;1-[3-fluoro-1-(1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;3-methyl-1-[1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]butan-2-one.

Molecular Properties

Compound Namebis(1-[3,3-difluoro-1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]-3-methylbutan-2-one);1-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;N-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]-2-methylpropanamide;1-[3-fluoro-1-(1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;3-methyl-1-[1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]butan-2-one
PubChem CID167679984
Molecular FormulaC96H172F9N13O6
Molecular Weight1775.50 g/mol
Exact Mass1774.34
IUPAC Namebis(1-[3,3-difluoro-1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]-3-methylbutan-2-one);1-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;N-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]-2-methylpropanamide;1-[3-fluoro-1-(1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;3-methyl-1-[1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]butan-2-one
SMILESCC(C)C(=O)CC1(F)CN(C2CCN(C(C)C)CC2)C1.CC(C)C(=O)CC1CCN(C2CN(C(C)C)C2)CC1.CC(C)C(=O)CC1CCN(C2CN(C(C)C)C2)CC1(F)F.CC(C)C(=O)CC1CCN(C2CN(C(C)C)C2)CC1(F)F.CC(C)C(=O)CC1CN(C2CCN(C(C)C)CC2(F)F)C1.CC(C)C(=O)NC1CCN(C2CCN(C(C)C)CC2(F)F)C1
InChIInChI=1S/C16H29F2N3O.3C16H28F2N2O.C16H29FN2O.C16H30N2O/c1-11(2)15(22)19-13-5-7-20(9-13)14-6-8-21(12(3)4)10-16(14,17)18;1-11(2)14(21)7-13-8-20(9-13)15-5-6-19(12(3)4)10-16(15,17)18;2*1-11(2)15(21)7-13-5-6-19(10-16(13,17)18)14-8-20(9-14)12(3)4;1-12(2)15(20)9-16(17)10-19(11-16)14-5-7-18(8-6-14)13(3)4;1-12(2)16(19)9-14-5-7-17(8-6-14)15-10-18(11-15)13(3)4/h11-14H,5-10H2,1-4H3,(H,19,22);11-13,15H,5-10H2,1-4H3;2*11-14H,5-10H2,1-4H3;12-14H,5-11H2,1-4H3;12-15H,5-11H2,1-4H3
InChIKeyVJSOREOHQCEXGZ-UHFFFAOYSA-N
XLogP14.81
TPSA153.33 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001775.50
LogP ≤ 514.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Analyze bis(1-[3,3-difluoro-1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]-3-methylbutan-2-one);1-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;N-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]-2-methylpropanamide;1-[3-fluoro-1-(1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;3-methyl-1-[1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1-[3,3-difluoro-1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]-3-methylbutan-2-one);1-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;N-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]-2-methylpropanamide;1-[3-fluoro-1-(1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;3-methyl-1-[1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]butan-2-one?
The IUPAC name of bis(1-[3,3-difluoro-1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]-3-methylbutan-2-one);1-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;N-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]-2-methylpropanamide;1-[3-fluoro-1-(1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;3-methyl-1-[1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]butan-2-one (CID 167679984) is bis(1-[3,3-difluoro-1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]-3-methylbutan-2-one);1-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;N-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]-2-methylpropanamide;1-[3-fluoro-1-(1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;3-methyl-1-[1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]butan-2-one.
What is the SMILES notation for bis(1-[3,3-difluoro-1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]-3-methylbutan-2-one);1-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;N-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]-2-methylpropanamide;1-[3-fluoro-1-(1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;3-methyl-1-[1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]butan-2-one?
The canonical SMILES for bis(1-[3,3-difluoro-1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]-3-methylbutan-2-one);1-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;N-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]-2-methylpropanamide;1-[3-fluoro-1-(1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;3-methyl-1-[1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]butan-2-one is CC(C)C(=O)CC1(F)CN(C2CCN(C(C)C)CC2)C1.CC(C)C(=O)CC1CCN(C2CN(C(C)C)C2)CC1.CC(C)C(=O)CC1CCN(C2CN(C(C)C)C2)CC1(F)F.CC(C)C(=O)CC1CCN(C2CN(C(C)C)C2)CC1(F)F.CC(C)C(=O)CC1CN(C2CCN(C(C)C)CC2(F)F)C1.CC(C)C(=O)NC1CCN(C2CCN(C(C)C)CC2(F)F)C1.
What is the InChIKey of bis(1-[3,3-difluoro-1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]-3-methylbutan-2-one);1-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;N-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]-2-methylpropanamide;1-[3-fluoro-1-(1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;3-methyl-1-[1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]butan-2-one?
The InChIKey is VJSOREOHQCEXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F2N3O.3C16H28F2N2O.C16H29FN2O.C16H30N2O/c1-11(2)15(22)19-13-5-7-20(9-13)14-6-8-21(12(3)4)10-16(14,17)18;1-11(2)14(21)7-13-8-20(9-13)15-5-6-19(12(3)4)10-16(15,17)18;2*1-11(2)15(21)7-13-5-6-19(10-16(13,17)18)14-8-20(9-14)12(3)4;1-12(2)15(20)9-16(17)10-19(11-16)14-5-7-18(8-6-14)13(3)4;1-12(2)16(19)9-14-5-7-17(8-6-14)15-10-18(11-15)13(3)4/h11-14H,5-10H2,1-4H3,(H,19,22);11-13,15H,5-10H2,1-4H3;2*11-14H,5-10H2,1-4H3;12-14H,5-11H2,1-4H3;12-15H,5-11H2,1-4H3.
What are the key properties of bis(1-[3,3-difluoro-1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]-3-methylbutan-2-one);1-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;N-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]-2-methylpropanamide;1-[3-fluoro-1-(1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;3-methyl-1-[1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]butan-2-one?
bis(1-[3,3-difluoro-1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]-3-methylbutan-2-one);1-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;N-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]-2-methylpropanamide;1-[3-fluoro-1-(1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;3-methyl-1-[1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]butan-2-one has a molecular weight of 1775.50 g/mol, XLogP of 14.81, 29 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[3,3-difluoro-1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]-3-methylbutan-2-one);1-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;N-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]-2-methylpropanamide;1-[3-fluoro-1-(1-propan-2-ylpiperidin-4-yl)azetidin-3-yl]-3-methylbutan-2-one;3-methyl-1-[1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]butan-2-one is sourced from PubChem (CID 167679984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).