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

C28H26F3N3 — CID 57063954

IUPAC3,4-difluoro-N-[(4-fluorophenyl)-[1-(quinolin-2-ylmethyl)piperidin-4-yl]methyl]aniline
SMILESFc1ccc(C(Nc2ccc(F)c(F)c2)C2CCN(Cc3ccc4ccccc4n3)CC2)cc1
InChIInChI=1S/C28H26F3N3/c29-22-8-5-20(6-9-22)28(33-23-11-12-25(30)26(31)17-23)21-13-15-34(16-14-21)18-24-10-7-19-3-1-2-4-27(19)32-24/h1-12,17,21,28,33H,13-16,18H2
InChIKeyWUHXFYFWQQHIFH-UHFFFAOYSA-N
MW461.53 g/mol
LogP6.72
Rot. Bonds6

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

3,4-difluoro-N-[(4-fluorophenyl)-[1-(quinolin-2-ylmethyl)piperidin-4-yl]methyl]aniline (PubChem CID 57063954) has the molecular formula C28H26F3N3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 3,4-difluoro-N-[(4-fluorophenyl)-[1-(quinolin-2-ylmethyl)piperidin-4-yl]methyl]aniline.

Molecular Properties

Compound Name3,4-difluoro-N-[(4-fluorophenyl)-[1-(quinolin-2-ylmethyl)piperidin-4-yl]methyl]aniline
PubChem CID57063954
Molecular FormulaC28H26F3N3
Molecular Weight461.53 g/mol
Exact Mass461.21
IUPAC Name3,4-difluoro-N-[(4-fluorophenyl)-[1-(quinolin-2-ylmethyl)piperidin-4-yl]methyl]aniline
SMILESFc1ccc(C(Nc2ccc(F)c(F)c2)C2CCN(Cc3ccc4ccccc4n3)CC2)cc1
InChIInChI=1S/C28H26F3N3/c29-22-8-5-20(6-9-22)28(33-23-11-12-25(30)26(31)17-23)21-13-15-34(16-14-21)18-24-10-7-19-3-1-2-4-27(19)32-24/h1-12,17,21,28,33H,13-16,18H2
InChIKeyWUHXFYFWQQHIFH-UHFFFAOYSA-N
XLogP6.72
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 56.72
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-(quinolin-2-ylmethyl)piperidin-4-yl]methyl]aniline?
The IUPAC name of 3,4-difluoro-N-[(4-fluorophenyl)-[1-(quinolin-2-ylmethyl)piperidin-4-yl]methyl]aniline (CID 57063954) is 3,4-difluoro-N-[(4-fluorophenyl)-[1-(quinolin-2-ylmethyl)piperidin-4-yl]methyl]aniline.
What is the SMILES notation for 3,4-difluoro-N-[(4-fluorophenyl)-[1-(quinolin-2-ylmethyl)piperidin-4-yl]methyl]aniline?
The canonical SMILES for 3,4-difluoro-N-[(4-fluorophenyl)-[1-(quinolin-2-ylmethyl)piperidin-4-yl]methyl]aniline is Fc1ccc(C(Nc2ccc(F)c(F)c2)C2CCN(Cc3ccc4ccccc4n3)CC2)cc1.
What is the InChIKey of 3,4-difluoro-N-[(4-fluorophenyl)-[1-(quinolin-2-ylmethyl)piperidin-4-yl]methyl]aniline?
The InChIKey is WUHXFYFWQQHIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3/c29-22-8-5-20(6-9-22)28(33-23-11-12-25(30)26(31)17-23)21-13-15-34(16-14-21)18-24-10-7-19-3-1-2-4-27(19)32-24/h1-12,17,21,28,33H,13-16,18H2.
What are the key properties of 3,4-difluoro-N-[(4-fluorophenyl)-[1-(quinolin-2-ylmethyl)piperidin-4-yl]methyl]aniline?
3,4-difluoro-N-[(4-fluorophenyl)-[1-(quinolin-2-ylmethyl)piperidin-4-yl]methyl]aniline has a molecular weight of 461.53 g/mol, XLogP of 6.72, 6 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-(quinolin-2-ylmethyl)piperidin-4-yl]methyl]aniline is sourced from PubChem (CID 57063954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).