N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine

C37H36ClF3N4O — CID 69252289

IUPACN-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine
SMILESCC(c1ccccc1)(c1ccccc1)N(CCCOc1cccc(CCNc2ncccn2)c1)Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C37H36ClF3N4O/c1-36(30-14-4-2-5-15-30,31-16-6-3-7-17-31)45(27-29-13-9-19-33(34(29)38)37(39,40)41)24-11-25-46-32-18-8-12-28(26-32)20-23-44-35-42-21-10-22-43-35/h2-10,12-19,21-22,26H,11,20,23-25,27H2,1H3,(H,42,43,44)
InChIKeyCJJINCIKHYSIAD-UHFFFAOYSA-N
MW645.17 g/mol
LogP9.04
Rot. Bonds14

About N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine

N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine (PubChem CID 69252289) has the molecular formula C37H36ClF3N4O and a molecular weight of 645.17 g/mol. Its IUPAC name is N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine
PubChem CID69252289
Molecular FormulaC37H36ClF3N4O
Molecular Weight645.17 g/mol
Exact Mass644.25
IUPAC NameN-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine
SMILESCC(c1ccccc1)(c1ccccc1)N(CCCOc1cccc(CCNc2ncccn2)c1)Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C37H36ClF3N4O/c1-36(30-14-4-2-5-15-30,31-16-6-3-7-17-31)45(27-29-13-9-19-33(34(29)38)37(39,40)41)24-11-25-46-32-18-8-12-28(26-32)20-23-44-35-42-21-10-22-43-35/h2-10,12-19,21-22,26H,11,20,23-25,27H2,1H3,(H,42,43,44)
InChIKeyCJJINCIKHYSIAD-UHFFFAOYSA-N
XLogP9.04
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.17
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine?
The IUPAC name of N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine (CID 69252289) is N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine.
What is the SMILES notation for N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine?
The canonical SMILES for N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine is CC(c1ccccc1)(c1ccccc1)N(CCCOc1cccc(CCNc2ncccn2)c1)Cc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine?
The InChIKey is CJJINCIKHYSIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClF3N4O/c1-36(30-14-4-2-5-15-30,31-16-6-3-7-17-31)45(27-29-13-9-19-33(34(29)38)37(39,40)41)24-11-25-46-32-18-8-12-28(26-32)20-23-44-35-42-21-10-22-43-35/h2-10,12-19,21-22,26H,11,20,23-25,27H2,1H3,(H,42,43,44).
What are the key properties of N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine?
N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine has a molecular weight of 645.17 g/mol, XLogP of 9.04, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine is sourced from PubChem (CID 69252289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).