N-(4-fluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine

C27H31FN2O3 — CID 22557922

IUPACN-(4-fluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine
SMILESCOc1cc(-c2cccc(CN(c3ccc(F)cc3)C3CCNCC3)c2)cc(OC)c1OC
InChIInChI=1S/C27H31FN2O3/c1-31-25-16-21(17-26(32-2)27(25)33-3)20-6-4-5-19(15-20)18-30(24-11-13-29-14-12-24)23-9-7-22(28)8-10-23/h4-10,15-17,24,29H,11-14,18H2,1-3H3
InChIKeyKVGMMDIMHNMYJK-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.28
Rot. Bonds8

About N-(4-fluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine

N-(4-fluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine (PubChem CID 22557922) has the molecular formula C27H31FN2O3 and a molecular weight of 450.55 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine
PubChem CID22557922
Molecular FormulaC27H31FN2O3
Molecular Weight450.55 g/mol
Exact Mass450.23
IUPAC NameN-(4-fluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine
SMILESCOc1cc(-c2cccc(CN(c3ccc(F)cc3)C3CCNCC3)c2)cc(OC)c1OC
InChIInChI=1S/C27H31FN2O3/c1-31-25-16-21(17-26(32-2)27(25)33-3)20-6-4-5-19(15-20)18-30(24-11-13-29-14-12-24)23-9-7-22(28)8-10-23/h4-10,15-17,24,29H,11-14,18H2,1-3H3
InChIKeyKVGMMDIMHNMYJK-UHFFFAOYSA-N
XLogP5.28
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine?
The IUPAC name of N-(4-fluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine (CID 22557922) is N-(4-fluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine.
What is the SMILES notation for N-(4-fluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine?
The canonical SMILES for N-(4-fluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine is COc1cc(-c2cccc(CN(c3ccc(F)cc3)C3CCNCC3)c2)cc(OC)c1OC.
What is the InChIKey of N-(4-fluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine?
The InChIKey is KVGMMDIMHNMYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O3/c1-31-25-16-21(17-26(32-2)27(25)33-3)20-6-4-5-19(15-20)18-30(24-11-13-29-14-12-24)23-9-7-22(28)8-10-23/h4-10,15-17,24,29H,11-14,18H2,1-3H3.
What are the key properties of N-(4-fluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine?
N-(4-fluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine has a molecular weight of 450.55 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine is sourced from PubChem (CID 22557922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).