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

C30H29F3N2O — CID 19771952

IUPAC3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-1-yloxyethyl)piperidin-4-yl]methyl]aniline
SMILESFc1ccc(C(Nc2ccc(F)c(F)c2)C2CCN(CCOc3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C30H29F3N2O/c31-24-10-8-22(9-11-24)30(34-25-12-13-27(32)28(33)20-25)23-14-16-35(17-15-23)18-19-36-29-7-3-5-21-4-1-2-6-26(21)29/h1-13,20,23,30,34H,14-19H2
InChIKeyILCBZXAZGSDAII-UHFFFAOYSA-N
MW490.57 g/mol
LogP7.20
Rot. Bonds8

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

3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-1-yloxyethyl)piperidin-4-yl]methyl]aniline (PubChem CID 19771952) 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-1-yloxyethyl)piperidin-4-yl]methyl]aniline.

Molecular Properties

Compound Name3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-1-yloxyethyl)piperidin-4-yl]methyl]aniline
PubChem CID19771952
Molecular FormulaC30H29F3N2O
Molecular Weight490.57 g/mol
Exact Mass490.22
IUPAC Name3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-1-yloxyethyl)piperidin-4-yl]methyl]aniline
SMILESFc1ccc(C(Nc2ccc(F)c(F)c2)C2CCN(CCOc3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C30H29F3N2O/c31-24-10-8-22(9-11-24)30(34-25-12-13-27(32)28(33)20-25)23-14-16-35(17-15-23)18-19-36-29-7-3-5-21-4-1-2-6-26(21)29/h1-13,20,23,30,34H,14-19H2
InChIKeyILCBZXAZGSDAII-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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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-1-yloxyethyl)piperidin-4-yl]methyl]aniline?
The IUPAC name of 3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-1-yloxyethyl)piperidin-4-yl]methyl]aniline (CID 19771952) is 3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-1-yloxyethyl)piperidin-4-yl]methyl]aniline.
What is the SMILES notation for 3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-1-yloxyethyl)piperidin-4-yl]methyl]aniline?
The canonical SMILES for 3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-1-yloxyethyl)piperidin-4-yl]methyl]aniline is Fc1ccc(C(Nc2ccc(F)c(F)c2)C2CCN(CCOc3cccc4ccccc34)CC2)cc1.
What is the InChIKey of 3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-1-yloxyethyl)piperidin-4-yl]methyl]aniline?
The InChIKey is ILCBZXAZGSDAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O/c31-24-10-8-22(9-11-24)30(34-25-12-13-27(32)28(33)20-25)23-14-16-35(17-15-23)18-19-36-29-7-3-5-21-4-1-2-6-26(21)29/h1-13,20,23,30,34H,14-19H2.
What are the key properties of 3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-1-yloxyethyl)piperidin-4-yl]methyl]aniline?
3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-1-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-1-yloxyethyl)piperidin-4-yl]methyl]aniline is sourced from PubChem (CID 19771952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).