1-tert-butyl-3-fluoro-4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]piperidine

C20H38FN3 — CID 172511305

IUPAC1-tert-butyl-3-fluoro-4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]piperidine
SMILESCC(C)(C)N1CCC(CN2CCC(C3CCNCC3)CC2)C(F)C1
InChIInChI=1S/C20H38FN3/c1-20(2,3)24-13-8-18(19(21)15-24)14-23-11-6-17(7-12-23)16-4-9-22-10-5-16/h16-19,22H,4-15H2,1-3H3
InChIKeySRNJKSOCWJGCEX-UHFFFAOYSA-N
MW339.54 g/mol
LogP3.16
Rot. Bonds3

About 1-tert-butyl-3-fluoro-4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]piperidine

1-tert-butyl-3-fluoro-4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]piperidine (PubChem CID 172511305) has the molecular formula C20H38FN3 and a molecular weight of 339.54 g/mol. Its IUPAC name is 1-tert-butyl-3-fluoro-4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]piperidine.

Molecular Properties

Compound Name1-tert-butyl-3-fluoro-4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]piperidine
PubChem CID172511305
Molecular FormulaC20H38FN3
Molecular Weight339.54 g/mol
Exact Mass339.30
IUPAC Name1-tert-butyl-3-fluoro-4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]piperidine
SMILESCC(C)(C)N1CCC(CN2CCC(C3CCNCC3)CC2)C(F)C1
InChIInChI=1S/C20H38FN3/c1-20(2,3)24-13-8-18(19(21)15-24)14-23-11-6-17(7-12-23)16-4-9-22-10-5-16/h16-19,22H,4-15H2,1-3H3
InChIKeySRNJKSOCWJGCEX-UHFFFAOYSA-N
XLogP3.16
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.54
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(3-fluoro-1-propan-2-ylpiperidin-4-yl)-6-methylpiperidin-3-yl]-N-methylmethanamine
CID 68351737
4-Fluoro-4-[5-methyl-2-[3-methyl-3-(4-methylpiperidin-4-yl)butyl]-5-piperidin-4-ylhexan-2-yl]piperidine
CID 132147443
4-[2-(4-Fluoropiperidin-1-yl)propan-2-yl]-2-methyl-1-[2-(1-propan-2-ylpiperidin-4-yl)propan-2-yl]piperidine
CID 132158384
N,4-dimethylpentan-2-amine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1-methyl-3-(trifluoromethyl)piperidine;N,3,4-trimethylpentan-2-amine
CID 160546880
3-Fluoro-1-methyl-4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]piperidine
CID 167091038
4-Fluoro-1-methyl-4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]piperidine
CID 167091473
3,3-Difluoro-1-methyl-4-propan-2-ylpiperidine;ethane;2,2,6,6-tetramethyl-4-propan-2-ylpiperidine
CID 170599446
3,3-Difluoro-5-propan-2-ylpiperidine;ethane;4-methyl-1-propan-2-ylpiperidine
CID 170599459
3,3-Difluoro-5-propan-2-ylpiperidine;ethane;4-fluoro-3-methylpiperidine
CID 170599518
3,3-Difluoro-5-propan-2-ylpiperidine;1,4-di(propan-2-yl)piperidine;ethane
CID 170599656
3,3-Difluoro-1-methyl-4-propan-2-ylpiperidine;ethane;4-ethyl-2,2,6,6-tetramethylpiperidine
CID 170599664
3,3-Difluoro-1-methyl-4-propan-2-ylpiperidine;ethane;2,2,4,6,6-pentamethylpiperidine
CID 170599692

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-fluoro-4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]piperidine?
The IUPAC name of 1-tert-butyl-3-fluoro-4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]piperidine (CID 172511305) is 1-tert-butyl-3-fluoro-4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]piperidine.
What is the SMILES notation for 1-tert-butyl-3-fluoro-4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]piperidine?
The canonical SMILES for 1-tert-butyl-3-fluoro-4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]piperidine is CC(C)(C)N1CCC(CN2CCC(C3CCNCC3)CC2)C(F)C1.
What is the InChIKey of 1-tert-butyl-3-fluoro-4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]piperidine?
The InChIKey is SRNJKSOCWJGCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38FN3/c1-20(2,3)24-13-8-18(19(21)15-24)14-23-11-6-17(7-12-23)16-4-9-22-10-5-16/h16-19,22H,4-15H2,1-3H3.
What are the key properties of 1-tert-butyl-3-fluoro-4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]piperidine?
1-tert-butyl-3-fluoro-4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]piperidine has a molecular weight of 339.54 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-fluoro-4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]piperidine is sourced from PubChem (CID 172511305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).