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

C30H29F3N2O — CID 19771927

IUPAC3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-2-yloxyethyl)piperidin-4-yl]methyl]aniline
SMILESFc1ccc(C(Nc2ccc(F)c(F)c2)C2CCN(CCOc3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C30H29F3N2O/c31-25-8-5-22(6-9-25)30(34-26-10-12-28(32)29(33)20-26)23-13-15-35(16-14-23)17-18-36-27-11-7-21-3-1-2-4-24(21)19-27/h1-12,19-20,23,30,34H,13-18H2
InChIKeyQMGLECPQROPYIO-UHFFFAOYSA-N
MW490.57 g/mol
LogP7.20
Rot. Bonds8

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

3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-2-yloxyethyl)piperidin-4-yl]methyl]aniline (PubChem CID 19771927) has the molecular formula C30H29F3N2O and a molecular weight of 490.57 g/mol. Its IUPAC name is 3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-2-yloxyethyl)piperidin-4-yl]methyl]aniline.

Molecular Properties

Compound Name3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-2-yloxyethyl)piperidin-4-yl]methyl]aniline
PubChem CID19771927
Molecular FormulaC30H29F3N2O
Molecular Weight490.57 g/mol
Exact Mass490.22
IUPAC Name3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-2-yloxyethyl)piperidin-4-yl]methyl]aniline
SMILESFc1ccc(C(Nc2ccc(F)c(F)c2)C2CCN(CCOc3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C30H29F3N2O/c31-25-8-5-22(6-9-25)30(34-26-10-12-28(32)29(33)20-26)23-13-15-35(16-14-23)17-18-36-27-11-7-21-3-1-2-4-24(21)19-27/h1-12,19-20,23,30,34H,13-18H2
InChIKeyQMGLECPQROPYIO-UHFFFAOYSA-N
XLogP7.20
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-difluoro-N-[(4-fluorophenyl)-[1-(3-naphthalen-2-yloxypropyl)piperidin-4-yl]methyl]aniline
CID 19772012
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
N-[(1-benzylpiperidin-4-yl)-(4-fluorophenyl)methyl]-4-fluoroaniline
CID 19772041
[1-(2-naphthalen-2-yloxyethyl)piperidin-4-yl]methanamine
CID 28803272
N-[(4-chlorophenyl)-[1-(2-phenoxyethyl)piperidin-4-yl]methyl]ethanamine
CID 57145177
4-[2-[4-(1-naphthalen-2-ylethyl)piperidin-1-yl]ethoxy]phenol
CID 70081398
methyl 1-(2-naphthalen-2-yloxyethyl)piperidine-4-carboxylate
CID 10380866
4-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-2-fluorophenol
CID 64794069
N-[cyclopropyl-(4-fluorophenyl)methyl]-4-fluoroaniline
CID 43763011
4-[bis(4-fluorophenyl)methyl]-1-(4-phenoxybutyl)piperidine
CID 14407082

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-2-yloxyethyl)piperidin-4-yl]methyl]aniline?
The IUPAC name of 3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-2-yloxyethyl)piperidin-4-yl]methyl]aniline (CID 19771927) is 3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-2-yloxyethyl)piperidin-4-yl]methyl]aniline.
What is the SMILES notation for 3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-2-yloxyethyl)piperidin-4-yl]methyl]aniline?
The canonical SMILES for 3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-2-yloxyethyl)piperidin-4-yl]methyl]aniline is Fc1ccc(C(Nc2ccc(F)c(F)c2)C2CCN(CCOc3ccc4ccccc4c3)CC2)cc1.
What is the InChIKey of 3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-2-yloxyethyl)piperidin-4-yl]methyl]aniline?
The InChIKey is QMGLECPQROPYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O/c31-25-8-5-22(6-9-25)30(34-26-10-12-28(32)29(33)20-26)23-13-15-35(16-14-23)17-18-36-27-11-7-21-3-1-2-4-24(21)19-27/h1-12,19-20,23,30,34H,13-18H2.
What are the key properties of 3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-2-yloxyethyl)piperidin-4-yl]methyl]aniline?
3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-2-yloxyethyl)piperidin-4-yl]methyl]aniline has a molecular weight of 490.57 g/mol, XLogP of 7.20, 8 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-(2-naphthalen-2-yloxyethyl)piperidin-4-yl]methyl]aniline is sourced from PubChem (CID 19771927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).