carbamoyl-[(4-fluorophenyl)methyl]-[(4-fluorophenyl)-[1-(2-phenylethyl)piperidin-4-yl]methyl]-methylazanium

C29H34F2N3O+ — CID 19772092

IUPACcarbamoyl-[(4-fluorophenyl)methyl]-[(4-fluorophenyl)-[1-(2-phenylethyl)piperidin-4-yl]methyl]-methylazanium
SMILESC[N+](Cc1ccc(F)cc1)(C(N)=O)C(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C29H33F2N3O/c1-34(29(32)35,21-23-7-11-26(30)12-8-23)28(24-9-13-27(31)14-10-24)25-16-19-33(20-17-25)18-15-22-5-3-2-4-6-22/h2-14,25,28H,15-21H2,1H3,(H-,32,35)/p+1
InChIKeyLVMMIGBMSNCUQP-UHFFFAOYSA-O
MW478.61 g/mol
LogP5.69
Rot. Bonds8

About carbamoyl-[(4-fluorophenyl)methyl]-[(4-fluorophenyl)-[1-(2-phenylethyl)piperidin-4-yl]methyl]-methylazanium

carbamoyl-[(4-fluorophenyl)methyl]-[(4-fluorophenyl)-[1-(2-phenylethyl)piperidin-4-yl]methyl]-methylazanium (PubChem CID 19772092) has the molecular formula C29H34F2N3O+ and a molecular weight of 478.61 g/mol. Its IUPAC name is carbamoyl-[(4-fluorophenyl)methyl]-[(4-fluorophenyl)-[1-(2-phenylethyl)piperidin-4-yl]methyl]-methylazanium.

Molecular Properties

Compound Namecarbamoyl-[(4-fluorophenyl)methyl]-[(4-fluorophenyl)-[1-(2-phenylethyl)piperidin-4-yl]methyl]-methylazanium
PubChem CID19772092
Molecular FormulaC29H34F2N3O+
Molecular Weight478.61 g/mol
Exact Mass478.27
IUPAC Namecarbamoyl-[(4-fluorophenyl)methyl]-[(4-fluorophenyl)-[1-(2-phenylethyl)piperidin-4-yl]methyl]-methylazanium
SMILESC[N+](Cc1ccc(F)cc1)(C(N)=O)C(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C29H33F2N3O/c1-34(29(32)35,21-23-7-11-26(30)12-8-23)28(24-9-13-27(31)14-10-24)25-16-19-33(20-17-25)18-15-22-5-3-2-4-6-22/h2-14,25,28H,15-21H2,1H3,(H-,32,35)/p+1
InChIKeyLVMMIGBMSNCUQP-UHFFFAOYSA-O
XLogP5.69
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]methanamine
CID 19772037
3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one
CID 55924108
1-(2-phenylethyl)-4-propan-2-ylpiperidine
CID 18683008
1-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-3-[1-(2-phenylethyl)piperidin-4-yl]urea
CID 56930892
1-[1-(2-phenylethyl)piperidin-4-yl]ethanol
CID 103656947
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 110290610
2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]ethyl]-6-hydroxybenzaldehyde
CID 59915467
4-phenyl-1-(2-phenylethyl)piperidine;propanamide
CID 175431355
(R)-phenyl-[1-(2-phenylethyl)piperidin-4-yl]methanol
CID 6604770
[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 142039578
1-[1-(2-phenylethyl)piperidin-4-yl]propan-2-one
CID 91066531
1-(2-methoxyphenyl)-1-[1-(2-phenylethyl)piperidin-4-yl]butan-2-one
CID 12741873

Frequently Asked Questions

What is the IUPAC name of carbamoyl-[(4-fluorophenyl)methyl]-[(4-fluorophenyl)-[1-(2-phenylethyl)piperidin-4-yl]methyl]-methylazanium?
The IUPAC name of carbamoyl-[(4-fluorophenyl)methyl]-[(4-fluorophenyl)-[1-(2-phenylethyl)piperidin-4-yl]methyl]-methylazanium (CID 19772092) is carbamoyl-[(4-fluorophenyl)methyl]-[(4-fluorophenyl)-[1-(2-phenylethyl)piperidin-4-yl]methyl]-methylazanium.
What is the SMILES notation for carbamoyl-[(4-fluorophenyl)methyl]-[(4-fluorophenyl)-[1-(2-phenylethyl)piperidin-4-yl]methyl]-methylazanium?
The canonical SMILES for carbamoyl-[(4-fluorophenyl)methyl]-[(4-fluorophenyl)-[1-(2-phenylethyl)piperidin-4-yl]methyl]-methylazanium is C[N+](Cc1ccc(F)cc1)(C(N)=O)C(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1.
What is the InChIKey of carbamoyl-[(4-fluorophenyl)methyl]-[(4-fluorophenyl)-[1-(2-phenylethyl)piperidin-4-yl]methyl]-methylazanium?
The InChIKey is LVMMIGBMSNCUQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H33F2N3O/c1-34(29(32)35,21-23-7-11-26(30)12-8-23)28(24-9-13-27(31)14-10-24)25-16-19-33(20-17-25)18-15-22-5-3-2-4-6-22/h2-14,25,28H,15-21H2,1H3,(H-,32,35)/p+1.
What are the key properties of carbamoyl-[(4-fluorophenyl)methyl]-[(4-fluorophenyl)-[1-(2-phenylethyl)piperidin-4-yl]methyl]-methylazanium?
carbamoyl-[(4-fluorophenyl)methyl]-[(4-fluorophenyl)-[1-(2-phenylethyl)piperidin-4-yl]methyl]-methylazanium has a molecular weight of 478.61 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl-[(4-fluorophenyl)methyl]-[(4-fluorophenyl)-[1-(2-phenylethyl)piperidin-4-yl]methyl]-methylazanium is sourced from PubChem (CID 19772092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).