1-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-4-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]piperazine

C26H48F2N4 — CID 174276989

IUPAC1-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-4-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]piperazine
SMILESCCN1CCC(F)(CN2CCN(CC3(F)CCN(CC4(CC(C)C)CC4)CC3)CC2)CC1
InChIInChI=1S/C26H48F2N4/c1-4-29-11-7-25(27,8-12-29)21-31-15-17-32(18-16-31)22-26(28)9-13-30(14-10-26)20-24(5-6-24)19-23(2)3/h23H,4-22H2,1-3H3
InChIKeyHHKDKBFIOUBRRC-UHFFFAOYSA-N
MW454.69 g/mol
LogP4.06
Rot. Bonds9

About 1-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-4-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]piperazine

1-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-4-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]piperazine (PubChem CID 174276989) has the molecular formula C26H48F2N4 and a molecular weight of 454.69 g/mol. Its IUPAC name is 1-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-4-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-4-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]piperazine
PubChem CID174276989
Molecular FormulaC26H48F2N4
Molecular Weight454.69 g/mol
Exact Mass454.38
IUPAC Name1-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-4-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]piperazine
SMILESCCN1CCC(F)(CN2CCN(CC3(F)CCN(CC4(CC(C)C)CC4)CC3)CC2)CC1
InChIInChI=1S/C26H48F2N4/c1-4-29-11-7-25(27,8-12-29)21-31-15-17-32(18-16-31)22-26(28)9-13-30(14-10-26)20-24(5-6-24)19-23(2)3/h23H,4-22H2,1-3H3
InChIKeyHHKDKBFIOUBRRC-UHFFFAOYSA-N
XLogP4.06
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.69
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-4-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]piperazine?
The IUPAC name of 1-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-4-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]piperazine (CID 174276989) is 1-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-4-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]piperazine.
What is the SMILES notation for 1-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-4-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]piperazine?
The canonical SMILES for 1-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-4-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]piperazine is CCN1CCC(F)(CN2CCN(CC3(F)CCN(CC4(CC(C)C)CC4)CC3)CC2)CC1.
What is the InChIKey of 1-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-4-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]piperazine?
The InChIKey is HHKDKBFIOUBRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48F2N4/c1-4-29-11-7-25(27,8-12-29)21-31-15-17-32(18-16-31)22-26(28)9-13-30(14-10-26)20-24(5-6-24)19-23(2)3/h23H,4-22H2,1-3H3.
What are the key properties of 1-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-4-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]piperazine?
1-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-4-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]piperazine has a molecular weight of 454.69 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-4-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]piperazine is sourced from PubChem (CID 174276989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).