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

C37H37Cl2F3N4O — CID 69252288

IUPACN-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine;hydrochloride
SMILESCC(c1ccccc1)(c1ccccc1)N(CCCOc1cccc(CCNc2ncccn2)c1)Cc1cccc(C(F)(F)F)c1Cl.Cl
InChIInChI=1S/C37H36ClF3N4O.ClH/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);1H
InChIKeyDVMQQRMRFQGGOD-UHFFFAOYSA-N
MW681.63 g/mol
LogP9.46
Rot. Bonds14

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

N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine;hydrochloride (PubChem CID 69252288) has the molecular formula C37H37Cl2F3N4O and a molecular weight of 681.63 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;hydrochloride.

Molecular Properties

Compound NameN-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine;hydrochloride
PubChem CID69252288
Molecular FormulaC37H37Cl2F3N4O
Molecular Weight681.63 g/mol
Exact Mass680.23
IUPAC NameN-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine;hydrochloride
SMILESCC(c1ccccc1)(c1ccccc1)N(CCCOc1cccc(CCNc2ncccn2)c1)Cc1cccc(C(F)(F)F)c1Cl.Cl
InChIInChI=1S/C37H36ClF3N4O.ClH/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);1H
InChIKeyDVMQQRMRFQGGOD-UHFFFAOYSA-N
XLogP9.46
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.63
LogP ≤ 59.46
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;hydrochloride?
The IUPAC name of N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine;hydrochloride (CID 69252288) is N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine;hydrochloride.
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;hydrochloride?
The canonical SMILES for N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine;hydrochloride is CC(c1ccccc1)(c1ccccc1)N(CCCOc1cccc(CCNc2ncccn2)c1)Cc1cccc(C(F)(F)F)c1Cl.Cl.
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;hydrochloride?
The InChIKey is DVMQQRMRFQGGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClF3N4O.ClH/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);1H.
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;hydrochloride?
N-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethyl]pyrimidin-2-amine;hydrochloride has a molecular weight of 681.63 g/mol, XLogP of 9.46, 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;hydrochloride is sourced from PubChem (CID 69252288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).