2-[4-[[2-butyl-4-chloro-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide

C30H30ClF3N4O — CID 145473572

IUPAC2-[4-[[2-butyl-4-chloro-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1-c1ccc(Cn2c(CCCC)nc(Cl)c2COCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C30H30ClF3N4O/c1-2-3-11-27-37-28(31)26(19-39-18-21-7-6-8-23(16-21)30(32,33)34)38(27)17-20-12-14-22(15-13-20)24-9-4-5-10-25(24)29(35)36/h4-10,12-16H,2-3,11,17-19H2,1H3,(H3,35,36)
InChIKeyPDCQYTNTODWEJN-UHFFFAOYSA-N
MW555.04 g/mol
LogP7.61
Rot. Bonds11

About 2-[4-[[2-butyl-4-chloro-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide

2-[4-[[2-butyl-4-chloro-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide (PubChem CID 145473572) has the molecular formula C30H30ClF3N4O and a molecular weight of 555.04 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-chloro-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-[4-[[2-butyl-4-chloro-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide
PubChem CID145473572
Molecular FormulaC30H30ClF3N4O
Molecular Weight555.04 g/mol
Exact Mass554.21
IUPAC Name2-[4-[[2-butyl-4-chloro-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1-c1ccc(Cn2c(CCCC)nc(Cl)c2COCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C30H30ClF3N4O/c1-2-3-11-27-37-28(31)26(19-39-18-21-7-6-8-23(16-21)30(32,33)34)38(27)17-20-12-14-22(15-13-20)24-9-4-5-10-25(24)29(35)36/h4-10,12-16H,2-3,11,17-19H2,1H3,(H3,35,36)
InChIKeyPDCQYTNTODWEJN-UHFFFAOYSA-N
XLogP7.61
TPSA76.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.04
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-amino-2-[4-[[2-butyl-4-chloro-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide
CID 145473575
2-[4-[[2-butyl-4-chloro-5-[(3-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 23661551
2-[4-[[2-butyl-4-chloro-5-(ethoxymethyl)imidazol-1-yl]methyl]phenyl]aniline
CID 154357337
5-[2-[4-[[2-butyl-4-chloro-5-[(4-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 25012763
methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 15698088
methyl 2-[[2-butyl-5-chloro-3-[(3-methoxycarbonyl-4-phenylphenyl)methyl]imidazol-4-yl]methoxymethyl]furan-3-carboxylate
CID 19434464
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
[2-butyl-5-chloro-3-[[4-(2-iodophenyl)phenyl]methyl]imidazol-4-yl]methanol
CID 19955610
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-2-amino-3-sulfanylpropanoate
CID 87443321
5-[2-[4-[(2,5-dibutyl-4-chloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;ethane
CID 145006110
methyl 2-[4-[[2-butyl-4-chloro-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxymethyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 139751042
potassium [2-butyl-5-chloro-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 11751549

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-4-chloro-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide?
The IUPAC name of 2-[4-[[2-butyl-4-chloro-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide (CID 145473572) is 2-[4-[[2-butyl-4-chloro-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide.
What is the SMILES notation for 2-[4-[[2-butyl-4-chloro-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide?
The canonical SMILES for 2-[4-[[2-butyl-4-chloro-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide is [H]/N=C(\N)c1ccccc1-c1ccc(Cn2c(CCCC)nc(Cl)c2COCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[4-[[2-butyl-4-chloro-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide?
The InChIKey is PDCQYTNTODWEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N4O/c1-2-3-11-27-37-28(31)26(19-39-18-21-7-6-8-23(16-21)30(32,33)34)38(27)17-20-12-14-22(15-13-20)24-9-4-5-10-25(24)29(35)36/h4-10,12-16H,2-3,11,17-19H2,1H3,(H3,35,36).
What are the key properties of 2-[4-[[2-butyl-4-chloro-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide?
2-[4-[[2-butyl-4-chloro-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide has a molecular weight of 555.04 g/mol, XLogP of 7.61, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-4-chloro-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide is sourced from PubChem (CID 145473572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).