3,3-difluoro-1-methyl-4-[3-(2-methylpropyl)pyrrolidin-1-yl]piperidine;3,3-difluoro-4-[3-(2-methylpropyl)pyrrolidin-1-yl]-1-propan-2-ylpiperidine;ethane;2-methylpropane;4-(2-methylpropyl)-1-pentan-3-ylpiperidine

C50H101F4N5 — CID 155599359

IUPAC3,3-difluoro-1-methyl-4-[3-(2-methylpropyl)pyrrolidin-1-yl]piperidine;3,3-difluoro-4-[3-(2-methylpropyl)pyrrolidin-1-yl]-1-propan-2-ylpiperidine;ethane;2-methylpropane;4-(2-methylpropyl)-1-pentan-3-ylpiperidine
SMILESCC.CC(C)C.CC(C)CC1CCN(C2CCN(C(C)C)CC2(F)F)C1.CC(C)CC1CCN(C2CCN(C)CC2(F)F)C1.CCC(CC)N1CCC(CC(C)C)CC1
InChIInChI=1S/C16H30F2N2.C14H26F2N2.C14H29N.C4H10.C2H6/c1-12(2)9-14-5-7-19(10-14)15-6-8-20(13(3)4)11-16(15,17)18;1-11(2)8-12-4-7-18(9-12)13-5-6-17(3)10-14(13,15)16;1-5-14(6-2)15-9-7-13(8-10-15)11-12(3)4;1-4(2)3;1-2/h12-15H,5-11H2,1-4H3;11-13H,4-10H2,1-3H3;12-14H,5-11H2,1-4H3;4H,1-3H3;1-2H3
InChIKeyJPGAFORQMXQQBO-UHFFFAOYSA-N
MW848.38 g/mol
LogP12.79
Rot. Bonds12

About 3,3-difluoro-1-methyl-4-[3-(2-methylpropyl)pyrrolidin-1-yl]piperidine;3,3-difluoro-4-[3-(2-methylpropyl)pyrrolidin-1-yl]-1-propan-2-ylpiperidine;ethane;2-methylpropane;4-(2-methylpropyl)-1-pentan-3-ylpiperidine

3,3-difluoro-1-methyl-4-[3-(2-methylpropyl)pyrrolidin-1-yl]piperidine;3,3-difluoro-4-[3-(2-methylpropyl)pyrrolidin-1-yl]-1-propan-2-ylpiperidine;ethane;2-methylpropane;4-(2-methylpropyl)-1-pentan-3-ylpiperidine (PubChem CID 155599359) has the molecular formula C50H101F4N5 and a molecular weight of 848.38 g/mol. Its IUPAC name is 3,3-difluoro-1-methyl-4-[3-(2-methylpropyl)pyrrolidin-1-yl]piperidine;3,3-difluoro-4-[3-(2-methylpropyl)pyrrolidin-1-yl]-1-propan-2-ylpiperidine;ethane;2-methylpropane;4-(2-methylpropyl)-1-pentan-3-ylpiperidine.

Molecular Properties

Compound Name3,3-difluoro-1-methyl-4-[3-(2-methylpropyl)pyrrolidin-1-yl]piperidine;3,3-difluoro-4-[3-(2-methylpropyl)pyrrolidin-1-yl]-1-propan-2-ylpiperidine;ethane;2-methylpropane;4-(2-methylpropyl)-1-pentan-3-ylpiperidine
PubChem CID155599359
Molecular FormulaC50H101F4N5
Molecular Weight848.38 g/mol
Exact Mass847.80
IUPAC Name3,3-difluoro-1-methyl-4-[3-(2-methylpropyl)pyrrolidin-1-yl]piperidine;3,3-difluoro-4-[3-(2-methylpropyl)pyrrolidin-1-yl]-1-propan-2-ylpiperidine;ethane;2-methylpropane;4-(2-methylpropyl)-1-pentan-3-ylpiperidine
SMILESCC.CC(C)C.CC(C)CC1CCN(C2CCN(C(C)C)CC2(F)F)C1.CC(C)CC1CCN(C2CCN(C)CC2(F)F)C1.CCC(CC)N1CCC(CC(C)C)CC1
InChIInChI=1S/C16H30F2N2.C14H26F2N2.C14H29N.C4H10.C2H6/c1-12(2)9-14-5-7-19(10-14)15-6-8-20(13(3)4)11-16(15,17)18;1-11(2)8-12-4-7-18(9-12)13-5-6-17(3)10-14(13,15)16;1-5-14(6-2)15-9-7-13(8-10-15)11-12(3)4;1-4(2)3;1-2/h12-15H,5-11H2,1-4H3;11-13H,4-10H2,1-3H3;12-14H,5-11H2,1-4H3;4H,1-3H3;1-2H3
InChIKeyJPGAFORQMXQQBO-UHFFFAOYSA-N
XLogP12.79
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.38
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,3-difluoro-1-methyl-4-[3-(2-methylpropyl)pyrrolidin-1-yl]piperidine;3,3-difluoro-4-[3-(2-methylpropyl)pyrrolidin-1-yl]-1-propan-2-ylpiperidine;ethane;2-methylpropane;4-(2-methylpropyl)-1-pentan-3-ylpiperidine with MolForge

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Related Compounds

Ethane;4-(4-ethylpiperidin-1-yl)-3,3-difluoropiperidin-1-ide;4-[3-(2-methylpropyl)pyrrolidin-1-yl]-1-propan-2-ylpiperidine;yttrium
CID 154671214
1,2-Dimethylpiperidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane
CID 157442108
1,2-Dimethylpiperidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane
CID 158680282
1,2-Dimethylpiperidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane
CID 158973700
Bis(1,2-dimethylpiperidine);1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine
CID 160089007
1,2-Dimethylpiperidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine
CID 160963257
1,2-Dimethylpiperidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane
CID 162233158

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-methyl-4-[3-(2-methylpropyl)pyrrolidin-1-yl]piperidine;3,3-difluoro-4-[3-(2-methylpropyl)pyrrolidin-1-yl]-1-propan-2-ylpiperidine;ethane;2-methylpropane;4-(2-methylpropyl)-1-pentan-3-ylpiperidine?
The IUPAC name of 3,3-difluoro-1-methyl-4-[3-(2-methylpropyl)pyrrolidin-1-yl]piperidine;3,3-difluoro-4-[3-(2-methylpropyl)pyrrolidin-1-yl]-1-propan-2-ylpiperidine;ethane;2-methylpropane;4-(2-methylpropyl)-1-pentan-3-ylpiperidine (CID 155599359) is 3,3-difluoro-1-methyl-4-[3-(2-methylpropyl)pyrrolidin-1-yl]piperidine;3,3-difluoro-4-[3-(2-methylpropyl)pyrrolidin-1-yl]-1-propan-2-ylpiperidine;ethane;2-methylpropane;4-(2-methylpropyl)-1-pentan-3-ylpiperidine.
What is the SMILES notation for 3,3-difluoro-1-methyl-4-[3-(2-methylpropyl)pyrrolidin-1-yl]piperidine;3,3-difluoro-4-[3-(2-methylpropyl)pyrrolidin-1-yl]-1-propan-2-ylpiperidine;ethane;2-methylpropane;4-(2-methylpropyl)-1-pentan-3-ylpiperidine?
The canonical SMILES for 3,3-difluoro-1-methyl-4-[3-(2-methylpropyl)pyrrolidin-1-yl]piperidine;3,3-difluoro-4-[3-(2-methylpropyl)pyrrolidin-1-yl]-1-propan-2-ylpiperidine;ethane;2-methylpropane;4-(2-methylpropyl)-1-pentan-3-ylpiperidine is CC.CC(C)C.CC(C)CC1CCN(C2CCN(C(C)C)CC2(F)F)C1.CC(C)CC1CCN(C2CCN(C)CC2(F)F)C1.CCC(CC)N1CCC(CC(C)C)CC1.
What is the InChIKey of 3,3-difluoro-1-methyl-4-[3-(2-methylpropyl)pyrrolidin-1-yl]piperidine;3,3-difluoro-4-[3-(2-methylpropyl)pyrrolidin-1-yl]-1-propan-2-ylpiperidine;ethane;2-methylpropane;4-(2-methylpropyl)-1-pentan-3-ylpiperidine?
The InChIKey is JPGAFORQMXQQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F2N2.C14H26F2N2.C14H29N.C4H10.C2H6/c1-12(2)9-14-5-7-19(10-14)15-6-8-20(13(3)4)11-16(15,17)18;1-11(2)8-12-4-7-18(9-12)13-5-6-17(3)10-14(13,15)16;1-5-14(6-2)15-9-7-13(8-10-15)11-12(3)4;1-4(2)3;1-2/h12-15H,5-11H2,1-4H3;11-13H,4-10H2,1-3H3;12-14H,5-11H2,1-4H3;4H,1-3H3;1-2H3.
What are the key properties of 3,3-difluoro-1-methyl-4-[3-(2-methylpropyl)pyrrolidin-1-yl]piperidine;3,3-difluoro-4-[3-(2-methylpropyl)pyrrolidin-1-yl]-1-propan-2-ylpiperidine;ethane;2-methylpropane;4-(2-methylpropyl)-1-pentan-3-ylpiperidine?
3,3-difluoro-1-methyl-4-[3-(2-methylpropyl)pyrrolidin-1-yl]piperidine;3,3-difluoro-4-[3-(2-methylpropyl)pyrrolidin-1-yl]-1-propan-2-ylpiperidine;ethane;2-methylpropane;4-(2-methylpropyl)-1-pentan-3-ylpiperidine has a molecular weight of 848.38 g/mol, XLogP of 12.79, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-methyl-4-[3-(2-methylpropyl)pyrrolidin-1-yl]piperidine;3,3-difluoro-4-[3-(2-methylpropyl)pyrrolidin-1-yl]-1-propan-2-ylpiperidine;ethane;2-methylpropane;4-(2-methylpropyl)-1-pentan-3-ylpiperidine is sourced from PubChem (CID 155599359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).