3,4-difluoro-N-[(4-fluorophenyl)-[1-(3-naphthalen-2-yloxypropyl)piperidin-4-yl]methyl]aniline

C31H31F3N2O — CID 19772012

IUPAC3,4-difluoro-N-[(4-fluorophenyl)-[1-(3-naphthalen-2-yloxypropyl)piperidin-4-yl]methyl]aniline
SMILESFc1ccc(C(Nc2ccc(F)c(F)c2)C2CCN(CCCOc3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C31H31F3N2O/c32-26-9-6-23(7-10-26)31(35-27-11-13-29(33)30(34)21-27)24-14-17-36(18-15-24)16-3-19-37-28-12-8-22-4-1-2-5-25(22)20-28/h1-2,4-13,20-21,24,31,35H,3,14-19H2
InChIKeyJSFQSENEAQIZNQ-UHFFFAOYSA-N
MW504.60 g/mol
LogP7.59
Rot. Bonds9

About 3,4-difluoro-N-[(4-fluorophenyl)-[1-(3-naphthalen-2-yloxypropyl)piperidin-4-yl]methyl]aniline

3,4-difluoro-N-[(4-fluorophenyl)-[1-(3-naphthalen-2-yloxypropyl)piperidin-4-yl]methyl]aniline (PubChem CID 19772012) has the molecular formula C31H31F3N2O and a molecular weight of 504.60 g/mol. Its IUPAC name is 3,4-difluoro-N-[(4-fluorophenyl)-[1-(3-naphthalen-2-yloxypropyl)piperidin-4-yl]methyl]aniline.

Molecular Properties

Compound Name3,4-difluoro-N-[(4-fluorophenyl)-[1-(3-naphthalen-2-yloxypropyl)piperidin-4-yl]methyl]aniline
PubChem CID19772012
Molecular FormulaC31H31F3N2O
Molecular Weight504.60 g/mol
Exact Mass504.24
IUPAC Name3,4-difluoro-N-[(4-fluorophenyl)-[1-(3-naphthalen-2-yloxypropyl)piperidin-4-yl]methyl]aniline
SMILESFc1ccc(C(Nc2ccc(F)c(F)c2)C2CCN(CCCOc3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C31H31F3N2O/c32-26-9-6-23(7-10-26)31(35-27-11-13-29(33)30(34)21-27)24-14-17-36(18-15-24)16-3-19-37-28-12-8-22-4-1-2-5-25(22)20-28/h1-2,4-13,20-21,24,31,35H,3,14-19H2
InChIKeyJSFQSENEAQIZNQ-UHFFFAOYSA-N
XLogP7.59
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.60
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-2-yloxyethyl)piperidin-4-yl]methyl]aniline
CID 19771927
4-[bis(4-fluorophenyl)methyl]-1-(2-naphthalen-2-yloxyethyl)piperidine
CID 14407118
3,4-difluoro-N-[(4-fluorophenyl)-[1-(quinolin-2-ylmethyl)piperidin-4-yl]methyl]aniline
CID 57063954
1-[4-[3-[4-[(4-fluoroanilino)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]-2-methylpropan-1-one
CID 19772098
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanol
CID 10737302
N-[(1-benzylpiperidin-4-yl)-(4-fluorophenyl)methyl]-4-fluoroaniline
CID 19772041
1-[1-(4-fluorophenyl)-2-[4-(3-naphthalen-2-yloxypropyl)piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine
CID 44528908
N-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]acetamide
CID 14407113
4-[bis(4-fluorophenyl)methyl]-1-(4-phenoxybutyl)piperidine
CID 14407082
(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanamine;hydrate;dihydrochloride
CID 70082267
ethyl 1-(3-naphthalen-2-yloxypropyl)piperidine-4-carboxylate
CID 6459062
[1-(3-naphthalen-2-yloxypropyl)pyrrolidin-3-yl]methanol
CID 111442695

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[(4-fluorophenyl)-[1-(3-naphthalen-2-yloxypropyl)piperidin-4-yl]methyl]aniline?
The IUPAC name of 3,4-difluoro-N-[(4-fluorophenyl)-[1-(3-naphthalen-2-yloxypropyl)piperidin-4-yl]methyl]aniline (CID 19772012) is 3,4-difluoro-N-[(4-fluorophenyl)-[1-(3-naphthalen-2-yloxypropyl)piperidin-4-yl]methyl]aniline.
What is the SMILES notation for 3,4-difluoro-N-[(4-fluorophenyl)-[1-(3-naphthalen-2-yloxypropyl)piperidin-4-yl]methyl]aniline?
The canonical SMILES for 3,4-difluoro-N-[(4-fluorophenyl)-[1-(3-naphthalen-2-yloxypropyl)piperidin-4-yl]methyl]aniline is Fc1ccc(C(Nc2ccc(F)c(F)c2)C2CCN(CCCOc3ccc4ccccc4c3)CC2)cc1.
What is the InChIKey of 3,4-difluoro-N-[(4-fluorophenyl)-[1-(3-naphthalen-2-yloxypropyl)piperidin-4-yl]methyl]aniline?
The InChIKey is JSFQSENEAQIZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N2O/c32-26-9-6-23(7-10-26)31(35-27-11-13-29(33)30(34)21-27)24-14-17-36(18-15-24)16-3-19-37-28-12-8-22-4-1-2-5-25(22)20-28/h1-2,4-13,20-21,24,31,35H,3,14-19H2.
What are the key properties of 3,4-difluoro-N-[(4-fluorophenyl)-[1-(3-naphthalen-2-yloxypropyl)piperidin-4-yl]methyl]aniline?
3,4-difluoro-N-[(4-fluorophenyl)-[1-(3-naphthalen-2-yloxypropyl)piperidin-4-yl]methyl]aniline has a molecular weight of 504.60 g/mol, XLogP of 7.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[(4-fluorophenyl)-[1-(3-naphthalen-2-yloxypropyl)piperidin-4-yl]methyl]aniline is sourced from PubChem (CID 19772012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).