3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline

C24H32ClFN2 — CID 18539190

IUPAC3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline
SMILESCC(C)c1ccc(NCCCN2CCC(Cc3ccc(F)cc3)CC2)cc1Cl
InChIInChI=1S/C24H32ClFN2/c1-18(2)23-9-8-22(17-24(23)25)27-12-3-13-28-14-10-20(11-15-28)16-19-4-6-21(26)7-5-19/h4-9,17-18,20,27H,3,10-16H2,1-2H3
InChIKeyYVHYZGWICPYRBW-UHFFFAOYSA-N
MW402.99 g/mol
LogP6.36
Rot. Bonds8

About 3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline

3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline (PubChem CID 18539190) has the molecular formula C24H32ClFN2 and a molecular weight of 402.99 g/mol. Its IUPAC name is 3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline.

Molecular Properties

Compound Name3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline
PubChem CID18539190
Molecular FormulaC24H32ClFN2
Molecular Weight402.99 g/mol
Exact Mass402.22
IUPAC Name3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline
SMILESCC(C)c1ccc(NCCCN2CCC(Cc3ccc(F)cc3)CC2)cc1Cl
InChIInChI=1S/C24H32ClFN2/c1-18(2)23-9-8-22(17-24(23)25)27-12-3-13-28-14-10-20(11-15-28)16-19-4-6-21(26)7-5-19/h4-9,17-18,20,27H,3,10-16H2,1-2H3
InChIKeyYVHYZGWICPYRBW-UHFFFAOYSA-N
XLogP6.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.99
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline?
The IUPAC name of 3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline (CID 18539190) is 3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline.
What is the SMILES notation for 3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline?
The canonical SMILES for 3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline is CC(C)c1ccc(NCCCN2CCC(Cc3ccc(F)cc3)CC2)cc1Cl.
What is the InChIKey of 3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline?
The InChIKey is YVHYZGWICPYRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClFN2/c1-18(2)23-9-8-22(17-24(23)25)27-12-3-13-28-14-10-20(11-15-28)16-19-4-6-21(26)7-5-19/h4-9,17-18,20,27H,3,10-16H2,1-2H3.
What are the key properties of 3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline?
3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline has a molecular weight of 402.99 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline is sourced from PubChem (CID 18539190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).