N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(1-methylindol-5-yl)methyl]methanamine

C38H38F2N4O — CID 18437646

IUPACN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(1-methylindol-5-yl)methyl]methanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc(OC(F)F)cc1)Cc1ccc2c(ccn2C)c1
InChIInChI=1S/C38H38F2N4O/c1-3-4-22-44-35(36(30-11-7-5-8-12-30)41-37(44)31-13-9-6-10-14-31)27-43(25-28-15-18-33(19-16-28)45-38(39)40)26-29-17-20-34-32(24-29)21-23-42(34)2/h5-21,23-24,38H,3-4,22,25-27H2,1-2H3
InChIKeyBTXBIZGPBWODCD-UHFFFAOYSA-N
MW604.75 g/mol
LogP9.31
Rot. Bonds13

About N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(1-methylindol-5-yl)methyl]methanamine

N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(1-methylindol-5-yl)methyl]methanamine (PubChem CID 18437646) has the molecular formula C38H38F2N4O and a molecular weight of 604.75 g/mol. Its IUPAC name is N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(1-methylindol-5-yl)methyl]methanamine.

Molecular Properties

Compound NameN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(1-methylindol-5-yl)methyl]methanamine
PubChem CID18437646
Molecular FormulaC38H38F2N4O
Molecular Weight604.75 g/mol
Exact Mass604.30
IUPAC NameN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(1-methylindol-5-yl)methyl]methanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc(OC(F)F)cc1)Cc1ccc2c(ccn2C)c1
InChIInChI=1S/C38H38F2N4O/c1-3-4-22-44-35(36(30-11-7-5-8-12-30)41-37(44)31-13-9-6-10-14-31)27-43(25-28-15-18-33(19-16-28)45-38(39)40)26-29-17-20-34-32(24-29)21-23-42(34)2/h5-21,23-24,38H,3-4,22,25-27H2,1-2H3
InChIKeyBTXBIZGPBWODCD-UHFFFAOYSA-N
XLogP9.31
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzeneethanamine, 4-[8-[2-(4-methoxyphenyl)ethynyl]-1H-imidazo[4,5-c]quinolin-1-yl]-
CID 11258617
(3S)-1-(4-methoxyphenyl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 9802240
N-[(R)-2-(1H-Indol-3-yl)-1-(4-phenyl-1H-imidazol-2-yl)-ethyl]-4-methoxy-benzamidine
CID 10094509
5-[(4-Methoxyphenyl)methyl]-2-phenyl-imidazo[4,5-c]pyridine
CID 10380992
N-(2,6-dimethylphenyl)-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]imidazo[1,5-a]pyrazin-8-amine
CID 16126744
(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine
CID 24852452
2-Phenyl-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridine
CID 44418336
2-(2-Fluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridine
CID 44427155
5-[(4-Benzyloxyphenyl)methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine
CID 44427156
2-(2,3-Difluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridine
CID 44427167
2-(2-Fluoro-5-methyl-phenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridine
CID 44427185
7-benzyl-N-(4-methoxyphenyl)-N,2,5-trimethylpyrrolo[3,2-d]pyrimidin-4-amine
CID 73669133

Frequently Asked Questions

What is the IUPAC name of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(1-methylindol-5-yl)methyl]methanamine?
The IUPAC name of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(1-methylindol-5-yl)methyl]methanamine (CID 18437646) is N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(1-methylindol-5-yl)methyl]methanamine.
What is the SMILES notation for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(1-methylindol-5-yl)methyl]methanamine?
The canonical SMILES for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(1-methylindol-5-yl)methyl]methanamine is CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc(OC(F)F)cc1)Cc1ccc2c(ccn2C)c1.
What is the InChIKey of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(1-methylindol-5-yl)methyl]methanamine?
The InChIKey is BTXBIZGPBWODCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F2N4O/c1-3-4-22-44-35(36(30-11-7-5-8-12-30)41-37(44)31-13-9-6-10-14-31)27-43(25-28-15-18-33(19-16-28)45-38(39)40)26-29-17-20-34-32(24-29)21-23-42(34)2/h5-21,23-24,38H,3-4,22,25-27H2,1-2H3.
What are the key properties of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(1-methylindol-5-yl)methyl]methanamine?
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(1-methylindol-5-yl)methyl]methanamine has a molecular weight of 604.75 g/mol, XLogP of 9.31, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(1-methylindol-5-yl)methyl]methanamine is sourced from PubChem (CID 18437646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).