N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]-N-[(1-methylindol-5-yl)methyl]butan-1-amine

C29H35F3N4 — CID 18438349

IUPACN-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]-N-[(1-methylindol-5-yl)methyl]butan-1-amine
SMILESCCCCN(Cc1ccc2c(ccn2C)c1)Cc1c(C(F)(F)F)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C29H35F3N4/c1-4-6-16-35(20-22-13-14-25-24(19-22)15-18-34(25)3)21-26-27(29(30,31)32)33-28(36(26)17-7-5-2)23-11-9-8-10-12-23/h8-15,18-19H,4-7,16-17,20-21H2,1-3H3
InChIKeyKLXYFPDQMMBGAT-UHFFFAOYSA-N
MW496.62 g/mol
LogP7.66
Rot. Bonds11

About N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]-N-[(1-methylindol-5-yl)methyl]butan-1-amine

N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]-N-[(1-methylindol-5-yl)methyl]butan-1-amine (PubChem CID 18438349) has the molecular formula C29H35F3N4 and a molecular weight of 496.62 g/mol. Its IUPAC name is N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]-N-[(1-methylindol-5-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]-N-[(1-methylindol-5-yl)methyl]butan-1-amine
PubChem CID18438349
Molecular FormulaC29H35F3N4
Molecular Weight496.62 g/mol
Exact Mass496.28
IUPAC NameN-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]-N-[(1-methylindol-5-yl)methyl]butan-1-amine
SMILESCCCCN(Cc1ccc2c(ccn2C)c1)Cc1c(C(F)(F)F)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C29H35F3N4/c1-4-6-16-35(20-22-13-14-25-24(19-22)15-18-34(25)3)21-26-27(29(30,31)32)33-28(36(26)17-7-5-2)23-11-9-8-10-12-23/h8-15,18-19H,4-7,16-17,20-21H2,1-3H3
InChIKeyKLXYFPDQMMBGAT-UHFFFAOYSA-N
XLogP7.66
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]-N-[(1-methylindol-5-yl)methyl]butan-1-amine?
The IUPAC name of N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]-N-[(1-methylindol-5-yl)methyl]butan-1-amine (CID 18438349) is N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]-N-[(1-methylindol-5-yl)methyl]butan-1-amine.
What is the SMILES notation for N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]-N-[(1-methylindol-5-yl)methyl]butan-1-amine?
The canonical SMILES for N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]-N-[(1-methylindol-5-yl)methyl]butan-1-amine is CCCCN(Cc1ccc2c(ccn2C)c1)Cc1c(C(F)(F)F)nc(-c2ccccc2)n1CCCC.
What is the InChIKey of N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]-N-[(1-methylindol-5-yl)methyl]butan-1-amine?
The InChIKey is KLXYFPDQMMBGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4/c1-4-6-16-35(20-22-13-14-25-24(19-22)15-18-34(25)3)21-26-27(29(30,31)32)33-28(36(26)17-7-5-2)23-11-9-8-10-12-23/h8-15,18-19H,4-7,16-17,20-21H2,1-3H3.
What are the key properties of N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]-N-[(1-methylindol-5-yl)methyl]butan-1-amine?
N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]-N-[(1-methylindol-5-yl)methyl]butan-1-amine has a molecular weight of 496.62 g/mol, XLogP of 7.66, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]-N-[(1-methylindol-5-yl)methyl]butan-1-amine is sourced from PubChem (CID 18438349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).