4-chloro-N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]aniline

C29H28ClFN2 — CID 19771990

IUPAC4-chloro-N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]aniline
SMILESFc1ccc(C(Nc2ccc(Cl)cc2)C2CCN(Cc3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C29H28ClFN2/c30-26-9-13-28(14-10-26)32-29(23-7-11-27(31)12-8-23)24-15-17-33(18-16-24)20-21-5-6-22-3-1-2-4-25(22)19-21/h1-14,19,24,29,32H,15-18,20H2
InChIKeyLUACAEDKPQPGOG-UHFFFAOYSA-N
MW459.01 g/mol
LogP7.70
Rot. Bonds6

About 4-chloro-N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]aniline

4-chloro-N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]aniline (PubChem CID 19771990) has the molecular formula C29H28ClFN2 and a molecular weight of 459.01 g/mol. Its IUPAC name is 4-chloro-N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]aniline
PubChem CID19771990
Molecular FormulaC29H28ClFN2
Molecular Weight459.01 g/mol
Exact Mass458.19
IUPAC Name4-chloro-N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]aniline
SMILESFc1ccc(C(Nc2ccc(Cl)cc2)C2CCN(Cc3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C29H28ClFN2/c30-26-9-13-28(14-10-26)32-29(23-7-11-27(31)12-8-23)24-15-17-33(18-16-24)20-21-5-6-22-3-1-2-4-25(22)19-21/h1-14,19,24,29,32H,15-18,20H2
InChIKeyLUACAEDKPQPGOG-UHFFFAOYSA-N
XLogP7.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.01
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]aniline?
The IUPAC name of 4-chloro-N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]aniline (CID 19771990) is 4-chloro-N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]aniline.
What is the SMILES notation for 4-chloro-N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]aniline?
The canonical SMILES for 4-chloro-N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]aniline is Fc1ccc(C(Nc2ccc(Cl)cc2)C2CCN(Cc3ccc4ccccc4c3)CC2)cc1.
What is the InChIKey of 4-chloro-N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]aniline?
The InChIKey is LUACAEDKPQPGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN2/c30-26-9-13-28(14-10-26)32-29(23-7-11-27(31)12-8-23)24-15-17-33(18-16-24)20-21-5-6-22-3-1-2-4-25(22)19-21/h1-14,19,24,29,32H,15-18,20H2.
What are the key properties of 4-chloro-N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]aniline?
4-chloro-N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]aniline has a molecular weight of 459.01 g/mol, XLogP of 7.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-fluorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]aniline is sourced from PubChem (CID 19771990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).