4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide

C25H33FN4O2 — CID 78875012

IUPAC4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(CN2CCN(C(=O)Nc3ccc(N4CCC(C)CC4)cc3)CC2)cc1F
InChIInChI=1S/C25H33FN4O2/c1-19-9-11-29(12-10-19)22-6-4-21(5-7-22)27-25(31)30-15-13-28(14-16-30)18-20-3-8-24(32-2)23(26)17-20/h3-8,17,19H,9-16,18H2,1-2H3,(H,27,31)
InChIKeyZJMKKLULWHREID-UHFFFAOYSA-N
MW440.56 g/mol
LogP4.42
Rot. Bonds5

About 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide

4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide (PubChem CID 78875012) has the molecular formula C25H33FN4O2 and a molecular weight of 440.56 g/mol. Its IUPAC name is 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide
PubChem CID78875012
Molecular FormulaC25H33FN4O2
Molecular Weight440.56 g/mol
Exact Mass440.26
IUPAC Name4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(CN2CCN(C(=O)Nc3ccc(N4CCC(C)CC4)cc3)CC2)cc1F
InChIInChI=1S/C25H33FN4O2/c1-19-9-11-29(12-10-19)22-6-4-21(5-7-22)27-25(31)30-15-13-28(14-16-30)18-20-3-8-24(32-2)23(26)17-20/h3-8,17,19H,9-16,18H2,1-2H3,(H,27,31)
InChIKeyZJMKKLULWHREID-UHFFFAOYSA-N
XLogP4.42
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 31773245
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
4-[(3-fluoro-4-methoxyphenyl)methyl]-N-(3-methyl-4-nitrophenyl)piperazine-1-carboxamide
CID 112839855
4-[(4-cyanophenyl)methyl]-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carboxamide
CID 51116707
4-[(3-chloro-4-fluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 17377810
N-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-1-carboxamide
CID 108987878
4-(3-fluorophenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide
CID 113114501
N-[4-(4-methylpiperidin-1-yl)phenyl]piperidine-1-carboxamide
CID 108987931
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792
4-(2-chlorophenyl)-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide
CID 60543998
4-[(4-chlorophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 6470831

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide (CID 78875012) is 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide is COc1ccc(CN2CCN(C(=O)Nc3ccc(N4CCC(C)CC4)cc3)CC2)cc1F.
What is the InChIKey of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide?
The InChIKey is ZJMKKLULWHREID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O2/c1-19-9-11-29(12-10-19)22-6-4-21(5-7-22)27-25(31)30-15-13-28(14-16-30)18-20-3-8-24(32-2)23(26)17-20/h3-8,17,19H,9-16,18H2,1-2H3,(H,27,31).
What are the key properties of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide?
4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide has a molecular weight of 440.56 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 78875012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).