1-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine

C23H29F2N3O — CID 23723544

IUPAC1-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(C3CCCN(Cc4ccc(F)c(F)c4)C3)CC2)cc1
InChIInChI=1S/C23H29F2N3O/c1-29-21-7-5-19(6-8-21)27-11-13-28(14-12-27)20-3-2-10-26(17-20)16-18-4-9-22(24)23(25)15-18/h4-9,15,20H,2-3,10-14,16-17H2,1H3
InChIKeyWPNHLSIMHNXMHF-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.76
Rot. Bonds5

About 1-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine

1-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine (PubChem CID 23723544) has the molecular formula C23H29F2N3O and a molecular weight of 401.50 g/mol. Its IUPAC name is 1-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
PubChem CID23723544
Molecular FormulaC23H29F2N3O
Molecular Weight401.50 g/mol
Exact Mass401.23
IUPAC Name1-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(C3CCCN(Cc4ccc(F)c(F)c4)C3)CC2)cc1
InChIInChI=1S/C23H29F2N3O/c1-29-21-7-5-19(6-8-21)27-11-13-28(14-12-27)20-3-2-10-26(17-20)16-18-4-9-22(24)23(25)15-18/h4-9,15,20H,2-3,10-14,16-17H2,1H3
InChIKeyWPNHLSIMHNXMHF-UHFFFAOYSA-N
XLogP3.76
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine (CID 23723544) is 1-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN(C3CCCN(Cc4ccc(F)c(F)c4)C3)CC2)cc1.
What is the InChIKey of 1-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is WPNHLSIMHNXMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O/c1-29-21-7-5-19(6-8-21)27-11-13-28(14-12-27)20-3-2-10-26(17-20)16-18-4-9-22(24)23(25)15-18/h4-9,15,20H,2-3,10-14,16-17H2,1H3.
What are the key properties of 1-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine?
1-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 401.50 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 23723544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).