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

C35H36Cl2F3N5O3 — CID 44535857

IUPACN-[4-[2-(2,6-dichlorophenyl)-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(-c3c(Cl)cccc3Cl)nc2-c2ccc3cc(OC)ccc3c2)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H35Cl2N5O.C2HF3O2/c1-4-40(5-2)18-7-6-16-36-29-21-25(15-17-37-29)32-31(38-33(39-32)30-27(34)9-8-10-28(30)35)24-12-11-23-20-26(41-3)14-13-22(23)19-24;3-2(4,5)1(6)7/h8-15,17,19-21H,4-7,16,18H2,1-3H3,(H,36,37)(H,38,39);(H,6,7)
InChIKeyNEFIXQKIFXZEIF-UHFFFAOYSA-N
MW702.61 g/mol
LogP9.44
Rot. Bonds12

About N-[4-[2-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-2-pyridinyl]-N',N'-diethylbutane-1,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 44535857) has the molecular formula C35H36Cl2F3N5O3 and a molecular weight of 702.61 g/mol. Its IUPAC name is N-[4-[2-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-2-pyridinyl]-N',N'-diethylbutane-1,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID44535857
Molecular FormulaC35H36Cl2F3N5O3
Molecular Weight702.61 g/mol
Exact Mass701.21
IUPAC NameN-[4-[2-(2,6-dichlorophenyl)-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(-c3c(Cl)cccc3Cl)nc2-c2ccc3cc(OC)ccc3c2)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H35Cl2N5O.C2HF3O2/c1-4-40(5-2)18-7-6-16-36-29-21-25(15-17-37-29)32-31(38-33(39-32)30-27(34)9-8-10-28(30)35)24-12-11-23-20-26(41-3)14-13-22(23)19-24;3-2(4,5)1(6)7/h8-15,17,19-21H,4-7,16,18H2,1-3H3,(H,36,37)(H,38,39);(H,6,7)
InChIKeyNEFIXQKIFXZEIF-UHFFFAOYSA-N
XLogP9.44
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.61
LogP ≤ 59.44
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-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-2-pyridinyl]-N',N'-diethylbutane-1,4-diamine;2,2,2-trifluoroacetic acid (CID 44535857) is N-[4-[2-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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(-c3c(Cl)cccc3Cl)nc2-c2ccc3cc(OC)ccc3c2)ccn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[2-(2,6-dichlorophenyl)-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 NEFIXQKIFXZEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl2N5O.C2HF3O2/c1-4-40(5-2)18-7-6-16-36-29-21-25(15-17-37-29)32-31(38-33(39-32)30-27(34)9-8-10-28(30)35)24-12-11-23-20-26(41-3)14-13-22(23)19-24;3-2(4,5)1(6)7/h8-15,17,19-21H,4-7,16,18H2,1-3H3,(H,36,37)(H,38,39);(H,6,7).
What are the key properties of N-[4-[2-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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 702.61 g/mol, XLogP of 9.44, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,6-dichlorophenyl)-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 44535857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).