3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide

C25H33FN4O2 — CID 23509697

IUPAC3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCNC(CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1
InChIInChI=1S/C25H33FN4O2/c1-32-24-4-2-3-22(16-24)28-25(31)30-14-11-27-23(18-30)17-29-12-9-20(10-13-29)15-19-5-7-21(26)8-6-19/h2-8,16,20,23,27H,9-15,17-18H2,1H3,(H,28,31)
InChIKeyMYEGDSXUBNEVSB-UHFFFAOYSA-N
MW440.56 g/mol
LogP3.59
Rot. Bonds6

About 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide

3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 23509697) has the molecular formula C25H33FN4O2 and a molecular weight of 440.56 g/mol. Its IUPAC name is 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
PubChem CID23509697
Molecular FormulaC25H33FN4O2
Molecular Weight440.56 g/mol
Exact Mass440.26
IUPAC Name3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCNC(CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1
InChIInChI=1S/C25H33FN4O2/c1-32-24-4-2-3-22(16-24)28-25(31)30-14-11-27-23(18-30)17-29-12-9-20(10-13-29)15-19-5-7-21(26)8-6-19/h2-8,16,20,23,27H,9-15,17-18H2,1H3,(H,28,31)
InChIKeyMYEGDSXUBNEVSB-UHFFFAOYSA-N
XLogP3.59
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide (CID 23509697) is 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide is COc1cccc(NC(=O)N2CCNC(CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1.
What is the InChIKey of 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide?
The InChIKey is MYEGDSXUBNEVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O2/c1-32-24-4-2-3-22(16-24)28-25(31)30-14-11-27-23(18-30)17-29-12-9-20(10-13-29)15-19-5-7-21(26)8-6-19/h2-8,16,20,23,27H,9-15,17-18H2,1H3,(H,28,31).
What are the key properties of 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide?
3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 440.56 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 23509697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).