7-tert-butyl-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonane

C27H50FN3 — CID 172511470

IUPAC7-tert-butyl-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonane
SMILESCC(C)(C)C1CCN(CC2(F)CCN(C3CC4(CCN(C(C)(C)C)CC4)C3)CC2)CC1
InChIInChI=1S/C27H50FN3/c1-24(2,3)22-7-13-29(14-8-22)21-27(28)11-15-30(16-12-27)23-19-26(20-23)9-17-31(18-10-26)25(4,5)6/h22-23H,7-21H2,1-6H3
InChIKeyNCPLNNDYQXSIKT-UHFFFAOYSA-N
MW435.72 g/mol
LogP5.59
Rot. Bonds3

About 7-tert-butyl-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonane

7-tert-butyl-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonane (PubChem CID 172511470) has the molecular formula C27H50FN3 and a molecular weight of 435.72 g/mol. Its IUPAC name is 7-tert-butyl-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name7-tert-butyl-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonane
PubChem CID172511470
Molecular FormulaC27H50FN3
Molecular Weight435.72 g/mol
Exact Mass435.40
IUPAC Name7-tert-butyl-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonane
SMILESCC(C)(C)C1CCN(CC2(F)CCN(C3CC4(CCN(C(C)(C)C)CC4)C3)CC2)CC1
InChIInChI=1S/C27H50FN3/c1-24(2,3)22-7-13-29(14-8-22)21-27(28)11-15-30(16-12-27)23-19-26(20-23)9-17-31(18-10-26)25(4,5)6/h22-23H,7-21H2,1-6H3
InChIKeyNCPLNNDYQXSIKT-UHFFFAOYSA-N
XLogP5.59
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.72
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-Fluoropiperidin-1-yl)ethyl]-3,3-dimethyl-1-[2-(1-methylpiperidin-4-yl)ethyl]piperidine
CID 130429287
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
1-Tert-butyl-4-propan-2-ylpiperidine;1-(2,2-difluoropropyl)-4-propan-2-ylpiperidine;1-(2,2-dimethylpropyl)-4-propan-2-ylpiperidine
CID 144929218
(2S,4S)-1-tert-butyl-2,4-dimethylpiperidine;(2R,4R)-1-tert-butyl-2,4-dimethylpiperidine;1,4-ditert-butyl-2-(trifluoromethyl)piperidine
CID 159237982
(2S,4S)-1-tert-butyl-2,4-dimethylpiperidine;(2R,4R)-1-tert-butyl-2,4-dimethylpiperidine;1,4-ditert-butyl-2-(trifluoromethyl)piperidine;ethane
CID 161146918
4-Tert-butyl-3-fluoro-1-[2-(1-methylpiperidin-4-yl)propan-2-yl]piperidine
CID 167091339
4-Tert-butyl-1-[4-[1-(cyclobutylmethyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine
CID 167098004
2-(3-Ethyl-4,4-difluoropiperidin-1-yl)-7-[(1-methylpiperidin-4-yl)methyl]-7-azaspiro[3.5]nonane
CID 169891521
1-[3-(Difluoromethyl)-3-propan-2-ylcyclobutyl]-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine
CID 170951744
1-[(4-Fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-4-methyl-4-propan-2-ylpiperidine
CID 170951915
3-Fluoro-1-[(4-methyl-1-propan-2-ylpiperidin-4-yl)methyl]-4-propan-2-ylpiperidine
CID 170952475
4-Fluoro-1-(3-propan-2-ylcyclobutyl)-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidine
CID 170952508

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonane?
The IUPAC name of 7-tert-butyl-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonane (CID 172511470) is 7-tert-butyl-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonane.
What is the SMILES notation for 7-tert-butyl-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonane?
The canonical SMILES for 7-tert-butyl-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonane is CC(C)(C)C1CCN(CC2(F)CCN(C3CC4(CCN(C(C)(C)C)CC4)C3)CC2)CC1.
What is the InChIKey of 7-tert-butyl-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonane?
The InChIKey is NCPLNNDYQXSIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50FN3/c1-24(2,3)22-7-13-29(14-8-22)21-27(28)11-15-30(16-12-27)23-19-26(20-23)9-17-31(18-10-26)25(4,5)6/h22-23H,7-21H2,1-6H3.
What are the key properties of 7-tert-butyl-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonane?
7-tert-butyl-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonane has a molecular weight of 435.72 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonane is sourced from PubChem (CID 172511470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).