N-[4-[2-tert-butyl-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-2-pyridinyl]-N',N'-diethylbutane-1,4-diamine;2,2,2-trifluoroacetic acid

C33H42F3N5O3 — CID 44535852

IUPACN-[4-[2-tert-butyl-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-2-pyridinyl]-N',N'-diethylbutane-1,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCCCNc1cc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3cc(OC)ccc3c2)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H41N5O.C2HF3O2/c1-7-36(8-2)18-10-9-16-32-27-21-25(15-17-33-27)29-28(34-30(35-29)31(3,4)5)24-12-11-23-20-26(37-6)14-13-22(23)19-24;3-2(4,5)1(6)7/h11-15,17,19-21H,7-10,16,18H2,1-6H3,(H,32,33)(H,34,35);(H,6,7)
InChIKeyZGNNRJXFUREAGM-UHFFFAOYSA-N
MW613.73 g/mol
LogP7.77
Rot. Bonds11

About N-[4-[2-tert-butyl-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-2-pyridinyl]-N',N'-diethylbutane-1,4-diamine;2,2,2-trifluoroacetic acid

N-[4-[2-tert-butyl-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-2-pyridinyl]-N',N'-diethylbutane-1,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 44535852) has the molecular formula C33H42F3N5O3 and a molecular weight of 613.73 g/mol. Its IUPAC name is N-[4-[2-tert-butyl-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-2-pyridinyl]-N',N'-diethylbutane-1,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[2-tert-butyl-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-2-pyridinyl]-N',N'-diethylbutane-1,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID44535852
Molecular FormulaC33H42F3N5O3
Molecular Weight613.73 g/mol
Exact Mass613.32
IUPAC NameN-[4-[2-tert-butyl-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-2-pyridinyl]-N',N'-diethylbutane-1,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCCCNc1cc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3cc(OC)ccc3c2)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H41N5O.C2HF3O2/c1-7-36(8-2)18-10-9-16-32-27-21-25(15-17-33-27)29-28(34-30(35-29)31(3,4)5)24-12-11-23-20-26(37-6)14-13-22(23)19-24;3-2(4,5)1(6)7/h11-15,17,19-21H,7-10,16,18H2,1-6H3,(H,32,33)(H,34,35);(H,6,7)
InChIKeyZGNNRJXFUREAGM-UHFFFAOYSA-N
XLogP7.77
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.73
LogP ≤ 57.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-[2-tert-butyl-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-2-pyridinyl]-N',N'-diethylbutane-1,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[2-tert-butyl-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-2-pyridinyl]-N',N'-diethylbutane-1,4-diamine;2,2,2-trifluoroacetic acid (CID 44535852) is N-[4-[2-tert-butyl-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-2-pyridinyl]-N',N'-diethylbutane-1,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[2-tert-butyl-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-2-pyridinyl]-N',N'-diethylbutane-1,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[2-tert-butyl-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-2-pyridinyl]-N',N'-diethylbutane-1,4-diamine;2,2,2-trifluoroacetic acid is CCN(CC)CCCCNc1cc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3cc(OC)ccc3c2)ccn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[2-tert-butyl-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-2-pyridinyl]-N',N'-diethylbutane-1,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is ZGNNRJXFUREAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O.C2HF3O2/c1-7-36(8-2)18-10-9-16-32-27-21-25(15-17-33-27)29-28(34-30(35-29)31(3,4)5)24-12-11-23-20-26(37-6)14-13-22(23)19-24;3-2(4,5)1(6)7/h11-15,17,19-21H,7-10,16,18H2,1-6H3,(H,32,33)(H,34,35);(H,6,7).
What are the key properties of N-[4-[2-tert-butyl-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-2-pyridinyl]-N',N'-diethylbutane-1,4-diamine;2,2,2-trifluoroacetic acid?
N-[4-[2-tert-butyl-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-2-pyridinyl]-N',N'-diethylbutane-1,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 613.73 g/mol, XLogP of 7.77, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-tert-butyl-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-2-pyridinyl]-N',N'-diethylbutane-1,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).