5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide

C25H29F3N2O2S — CID 46043675

IUPAC5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
SMILESCc1ccc(CN(CCC(C)C)Cc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)o2)s1
InChIInChI=1S/C25H29F3N2O2S/c1-17(2)11-12-30(16-22-9-7-18(3)33-22)15-21-8-10-23(32-21)24(31)29-14-19-5-4-6-20(13-19)25(26,27)28/h4-10,13,17H,11-12,14-16H2,1-3H3,(H,29,31)
InChIKeyJMQCBYIXSBIYBK-UHFFFAOYSA-N
MW478.58 g/mol
LogP6.65
Rot. Bonds10

About 5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide

5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide (PubChem CID 46043675) has the molecular formula C25H29F3N2O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is 5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
PubChem CID46043675
Molecular FormulaC25H29F3N2O2S
Molecular Weight478.58 g/mol
Exact Mass478.19
IUPAC Name5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
SMILESCc1ccc(CN(CCC(C)C)Cc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)o2)s1
InChIInChI=1S/C25H29F3N2O2S/c1-17(2)11-12-30(16-22-9-7-18(3)33-22)15-21-8-10-23(32-21)24(31)29-14-19-5-4-6-20(13-19)25(26,27)28/h4-10,13,17H,11-12,14-16H2,1-3H3,(H,29,31)
InChIKeyJMQCBYIXSBIYBK-UHFFFAOYSA-N
XLogP6.65
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
CID 3346175
[5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-morpholin-4-ylmethanone
CID 42851033
N-benzyl-5-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]furan-2-carboxamide
CID 42753762
5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
CID 42787157
5-[[2-[[furan-2-carbonyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
CID 5107289
2,4,5-trimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 100712114
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
N-(3-methylbutyl)-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]pyrazine-2-carboxamide
CID 42783168
5-[[(3-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 42753699
N-[[3-(trifluoromethyl)phenyl]methyl]furan-3-carboxamide
CID 27515082
2-ethyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]furan-3-carboxylic acid
CID 120822190
2-methyl-3-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 79196060

Frequently Asked Questions

What is the IUPAC name of 5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide?
The IUPAC name of 5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide (CID 46043675) is 5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide?
The canonical SMILES for 5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide is Cc1ccc(CN(CCC(C)C)Cc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)o2)s1.
What is the InChIKey of 5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide?
The InChIKey is JMQCBYIXSBIYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O2S/c1-17(2)11-12-30(16-22-9-7-18(3)33-22)15-21-8-10-23(32-21)24(31)29-14-19-5-4-6-20(13-19)25(26,27)28/h4-10,13,17H,11-12,14-16H2,1-3H3,(H,29,31).
What are the key properties of 5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide?
5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide has a molecular weight of 478.58 g/mol, XLogP of 6.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide is sourced from PubChem (CID 46043675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).