1-[[(3S)-1-ethylpiperidin-3-yl]methyl]-4-[[1-fluoro-4-(1-methylpiperidin-4-yl)oxycyclohexyl]methyl]piperazine

C25H47FN4O — CID 174253101

IUPAC1-[[(3S)-1-ethylpiperidin-3-yl]methyl]-4-[[1-fluoro-4-(1-methylpiperidin-4-yl)oxycyclohexyl]methyl]piperazine
SMILESCCN1CCC[C@H](CN2CCN(CC3(F)CCC(OC4CCN(C)CC4)CC3)CC2)C1
InChIInChI=1S/C25H47FN4O/c1-3-28-12-4-5-22(19-28)20-29-15-17-30(18-16-29)21-25(26)10-6-23(7-11-25)31-24-8-13-27(2)14-9-24/h22-24H,3-21H2,1-2H3/t22-,23?,25?/m0/s1
InChIKeyKCFHDYUNCQSZSI-ICXLUZGWSA-N
MW438.68 g/mol
LogP3.10
Rot. Bonds7

About 1-[[(3S)-1-ethylpiperidin-3-yl]methyl]-4-[[1-fluoro-4-(1-methylpiperidin-4-yl)oxycyclohexyl]methyl]piperazine

1-[[(3S)-1-ethylpiperidin-3-yl]methyl]-4-[[1-fluoro-4-(1-methylpiperidin-4-yl)oxycyclohexyl]methyl]piperazine (PubChem CID 174253101) has the molecular formula C25H47FN4O and a molecular weight of 438.68 g/mol. Its IUPAC name is 1-[[(3S)-1-ethylpiperidin-3-yl]methyl]-4-[[1-fluoro-4-(1-methylpiperidin-4-yl)oxycyclohexyl]methyl]piperazine.

Molecular Properties

Compound Name1-[[(3S)-1-ethylpiperidin-3-yl]methyl]-4-[[1-fluoro-4-(1-methylpiperidin-4-yl)oxycyclohexyl]methyl]piperazine
PubChem CID174253101
Molecular FormulaC25H47FN4O
Molecular Weight438.68 g/mol
Exact Mass438.37
IUPAC Name1-[[(3S)-1-ethylpiperidin-3-yl]methyl]-4-[[1-fluoro-4-(1-methylpiperidin-4-yl)oxycyclohexyl]methyl]piperazine
SMILESCCN1CCC[C@H](CN2CCN(CC3(F)CCC(OC4CCN(C)CC4)CC3)CC2)C1
InChIInChI=1S/C25H47FN4O/c1-3-28-12-4-5-22(19-28)20-29-15-17-30(18-16-29)21-25(26)10-6-23(7-11-25)31-24-8-13-27(2)14-9-24/h22-24H,3-21H2,1-2H3/t22-,23?,25?/m0/s1
InChIKeyKCFHDYUNCQSZSI-ICXLUZGWSA-N
XLogP3.10
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.68
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-ethylpiperidin-3-yl]methyl]-4-[[1-fluoro-4-(1-methylpiperidin-4-yl)oxycyclohexyl]methyl]piperazine?
The IUPAC name of 1-[[(3S)-1-ethylpiperidin-3-yl]methyl]-4-[[1-fluoro-4-(1-methylpiperidin-4-yl)oxycyclohexyl]methyl]piperazine (CID 174253101) is 1-[[(3S)-1-ethylpiperidin-3-yl]methyl]-4-[[1-fluoro-4-(1-methylpiperidin-4-yl)oxycyclohexyl]methyl]piperazine.
What is the SMILES notation for 1-[[(3S)-1-ethylpiperidin-3-yl]methyl]-4-[[1-fluoro-4-(1-methylpiperidin-4-yl)oxycyclohexyl]methyl]piperazine?
The canonical SMILES for 1-[[(3S)-1-ethylpiperidin-3-yl]methyl]-4-[[1-fluoro-4-(1-methylpiperidin-4-yl)oxycyclohexyl]methyl]piperazine is CCN1CCC[C@H](CN2CCN(CC3(F)CCC(OC4CCN(C)CC4)CC3)CC2)C1.
What is the InChIKey of 1-[[(3S)-1-ethylpiperidin-3-yl]methyl]-4-[[1-fluoro-4-(1-methylpiperidin-4-yl)oxycyclohexyl]methyl]piperazine?
The InChIKey is KCFHDYUNCQSZSI-ICXLUZGWSA-N. The full InChI is InChI=1S/C25H47FN4O/c1-3-28-12-4-5-22(19-28)20-29-15-17-30(18-16-29)21-25(26)10-6-23(7-11-25)31-24-8-13-27(2)14-9-24/h22-24H,3-21H2,1-2H3/t22-,23?,25?/m0/s1.
What are the key properties of 1-[[(3S)-1-ethylpiperidin-3-yl]methyl]-4-[[1-fluoro-4-(1-methylpiperidin-4-yl)oxycyclohexyl]methyl]piperazine?
1-[[(3S)-1-ethylpiperidin-3-yl]methyl]-4-[[1-fluoro-4-(1-methylpiperidin-4-yl)oxycyclohexyl]methyl]piperazine has a molecular weight of 438.68 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-ethylpiperidin-3-yl]methyl]-4-[[1-fluoro-4-(1-methylpiperidin-4-yl)oxycyclohexyl]methyl]piperazine is sourced from PubChem (CID 174253101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).