N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine

C28H33F3N4 — CID 58199904

IUPACN-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3cccc(C(F)(F)F)c3)n2)c1)C1CCNCC1
InChIInChI=1S/C28H33F3N4/c1-2-35(25-12-15-32-16-13-25)20-22-8-3-9-23(18-22)26-14-17-33-27(34-26)11-5-7-21-6-4-10-24(19-21)28(29,30)31/h3-4,6,8-10,14,17-19,25,32H,2,5,7,11-13,15-16,20H2,1H3
InChIKeyZJXRMMHOYBSYCK-UHFFFAOYSA-N
MW482.59 g/mol
LogP5.91
Rot. Bonds9

About N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine

N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine (PubChem CID 58199904) has the molecular formula C28H33F3N4 and a molecular weight of 482.59 g/mol. Its IUPAC name is N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine
PubChem CID58199904
Molecular FormulaC28H33F3N4
Molecular Weight482.59 g/mol
Exact Mass482.27
IUPAC NameN-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3cccc(C(F)(F)F)c3)n2)c1)C1CCNCC1
InChIInChI=1S/C28H33F3N4/c1-2-35(25-12-15-32-16-13-25)20-22-8-3-9-23(18-22)26-14-17-33-27(34-26)11-5-7-21-6-4-10-24(19-21)28(29,30)31/h3-4,6,8-10,14,17-19,25,32H,2,5,7,11-13,15-16,20H2,1H3
InChIKeyZJXRMMHOYBSYCK-UHFFFAOYSA-N
XLogP5.91
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine?
The IUPAC name of N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine (CID 58199904) is N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine.
What is the SMILES notation for N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine?
The canonical SMILES for N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine is CCN(Cc1cccc(-c2ccnc(CCCc3cccc(C(F)(F)F)c3)n2)c1)C1CCNCC1.
What is the InChIKey of N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine?
The InChIKey is ZJXRMMHOYBSYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4/c1-2-35(25-12-15-32-16-13-25)20-22-8-3-9-23(18-22)26-14-17-33-27(34-26)11-5-7-21-6-4-10-24(19-21)28(29,30)31/h3-4,6,8-10,14,17-19,25,32H,2,5,7,11-13,15-16,20H2,1H3.
What are the key properties of N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine?
N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine has a molecular weight of 482.59 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine is sourced from PubChem (CID 58199904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).