N-[1-[3-[[4-(1-aminoethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]naphthalen-2-yl]methyl]naphthalen-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine

C43H40F6N2 — CID 123629075

IUPACN-[1-[3-[[4-(1-aminoethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]naphthalen-2-yl]methyl]naphthalen-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILESCC(N)c1cc(Cc2cc(C(C)NCCCc3cccc(C(F)(F)F)c3)c3ccccc3c2)cc2ccc(Cc3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C43H40F6N2/c1-27(50)39-25-32(21-35-16-15-31(24-41(35)39)18-30-9-6-13-37(23-30)43(47,48)49)19-33-20-34-11-3-4-14-38(34)40(26-33)28(2)51-17-7-10-29-8-5-12-36(22-29)42(44,45)46/h3-6,8-9,11-16,20-28,51H,7,10,17-19,50H2,1-2H3
InChIKeyBCJOKYKBDWUREU-UHFFFAOYSA-N
MW698.80 g/mol
LogP11.52
Rot. Bonds11

About N-[1-[3-[[4-(1-aminoethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]naphthalen-2-yl]methyl]naphthalen-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine

N-[1-[3-[[4-(1-aminoethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]naphthalen-2-yl]methyl]naphthalen-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 123629075) has the molecular formula C43H40F6N2 and a molecular weight of 698.80 g/mol. Its IUPAC name is N-[1-[3-[[4-(1-aminoethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]naphthalen-2-yl]methyl]naphthalen-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-[[4-(1-aminoethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]naphthalen-2-yl]methyl]naphthalen-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID123629075
Molecular FormulaC43H40F6N2
Molecular Weight698.80 g/mol
Exact Mass698.31
IUPAC NameN-[1-[3-[[4-(1-aminoethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]naphthalen-2-yl]methyl]naphthalen-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILESCC(N)c1cc(Cc2cc(C(C)NCCCc3cccc(C(F)(F)F)c3)c3ccccc3c2)cc2ccc(Cc3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C43H40F6N2/c1-27(50)39-25-32(21-35-16-15-31(24-41(35)39)18-30-9-6-13-37(23-30)43(47,48)49)19-33-20-34-11-3-4-14-38(34)40(26-33)28(2)51-17-7-10-29-8-5-12-36(22-29)42(44,45)46/h3-6,8-9,11-16,20-28,51H,7,10,17-19,50H2,1-2H3
InChIKeyBCJOKYKBDWUREU-UHFFFAOYSA-N
XLogP11.52
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.80
LogP ≤ 511.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-[3-[[4-(1-aminoethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]naphthalen-2-yl]methyl]naphthalen-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine with MolForge

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Related Compounds

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CID 11547534

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[[4-(1-aminoethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]naphthalen-2-yl]methyl]naphthalen-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of N-[1-[3-[[4-(1-aminoethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]naphthalen-2-yl]methyl]naphthalen-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine (CID 123629075) is N-[1-[3-[[4-(1-aminoethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]naphthalen-2-yl]methyl]naphthalen-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-[[4-(1-aminoethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]naphthalen-2-yl]methyl]naphthalen-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for N-[1-[3-[[4-(1-aminoethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]naphthalen-2-yl]methyl]naphthalen-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine is CC(N)c1cc(Cc2cc(C(C)NCCCc3cccc(C(F)(F)F)c3)c3ccccc3c2)cc2ccc(Cc3cccc(C(F)(F)F)c3)cc12.
What is the InChIKey of N-[1-[3-[[4-(1-aminoethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]naphthalen-2-yl]methyl]naphthalen-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is BCJOKYKBDWUREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40F6N2/c1-27(50)39-25-32(21-35-16-15-31(24-41(35)39)18-30-9-6-13-37(23-30)43(47,48)49)19-33-20-34-11-3-4-14-38(34)40(26-33)28(2)51-17-7-10-29-8-5-12-36(22-29)42(44,45)46/h3-6,8-9,11-16,20-28,51H,7,10,17-19,50H2,1-2H3.
What are the key properties of N-[1-[3-[[4-(1-aminoethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]naphthalen-2-yl]methyl]naphthalen-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
N-[1-[3-[[4-(1-aminoethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]naphthalen-2-yl]methyl]naphthalen-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 698.80 g/mol, XLogP of 11.52, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[[4-(1-aminoethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]naphthalen-2-yl]methyl]naphthalen-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 123629075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).