N-[(3,4-dichlorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-fluoroaniline

C29H27Cl2FN2 — CID 70099026

IUPACN-[(3,4-dichlorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-fluoroaniline
SMILESFc1ccc(NC(c2ccc(Cl)c(Cl)c2)C2CCN(Cc3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C29H27Cl2FN2/c30-27-12-7-24(18-28(27)31)29(33-26-10-8-25(32)9-11-26)22-13-15-34(16-14-22)19-20-5-6-21-3-1-2-4-23(21)17-20/h1-12,17-18,22,29,33H,13-16,19H2
InChIKeySYNOZEJJQBHUGM-UHFFFAOYSA-N
MW493.45 g/mol
LogP8.35
Rot. Bonds6

About N-[(3,4-dichlorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-fluoroaniline

N-[(3,4-dichlorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-fluoroaniline (PubChem CID 70099026) has the molecular formula C29H27Cl2FN2 and a molecular weight of 493.45 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-fluoroaniline
PubChem CID70099026
Molecular FormulaC29H27Cl2FN2
Molecular Weight493.45 g/mol
Exact Mass492.15
IUPAC NameN-[(3,4-dichlorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-fluoroaniline
SMILESFc1ccc(NC(c2ccc(Cl)c(Cl)c2)C2CCN(Cc3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C29H27Cl2FN2/c30-27-12-7-24(18-28(27)31)29(33-26-10-8-25(32)9-11-26)22-13-15-34(16-14-22)19-20-5-6-21-3-1-2-4-23(21)17-20/h1-12,17-18,22,29,33H,13-16,19H2
InChIKeySYNOZEJJQBHUGM-UHFFFAOYSA-N
XLogP8.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.45
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-fluoroaniline?
The IUPAC name of N-[(3,4-dichlorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-fluoroaniline (CID 70099026) is N-[(3,4-dichlorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-fluoroaniline.
What is the SMILES notation for N-[(3,4-dichlorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-fluoroaniline?
The canonical SMILES for N-[(3,4-dichlorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-fluoroaniline is Fc1ccc(NC(c2ccc(Cl)c(Cl)c2)C2CCN(Cc3ccc4ccccc4c3)CC2)cc1.
What is the InChIKey of N-[(3,4-dichlorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-fluoroaniline?
The InChIKey is SYNOZEJJQBHUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2FN2/c30-27-12-7-24(18-28(27)31)29(33-26-10-8-25(32)9-11-26)22-13-15-34(16-14-22)19-20-5-6-21-3-1-2-4-23(21)17-20/h1-12,17-18,22,29,33H,13-16,19H2.
What are the key properties of N-[(3,4-dichlorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-fluoroaniline?
N-[(3,4-dichlorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-fluoroaniline has a molecular weight of 493.45 g/mol, XLogP of 8.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-4-fluoroaniline is sourced from PubChem (CID 70099026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).