5-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide

C25H27F3N2O2 — CID 3346175

IUPAC5-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
SMILESCc1cccc(CN(Cc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)o2)C(C)C)c1
InChIInChI=1S/C25H27F3N2O2/c1-17(2)30(15-20-8-4-6-18(3)12-20)16-22-10-11-23(32-22)24(31)29-14-19-7-5-9-21(13-19)25(26,27)28/h4-13,17H,14-16H2,1-3H3,(H,29,31)
InChIKeyHUNBDMKTYMNQTQ-UHFFFAOYSA-N
MW444.50 g/mol
LogP5.95
Rot. Bonds8

About 5-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide

5-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide (PubChem CID 3346175) has the molecular formula C25H27F3N2O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 5-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
PubChem CID3346175
Molecular FormulaC25H27F3N2O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Name5-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
SMILESCc1cccc(CN(Cc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)o2)C(C)C)c1
InChIInChI=1S/C25H27F3N2O2/c1-17(2)30(15-20-8-4-6-18(3)12-20)16-22-10-11-23(32-22)24(31)29-14-19-7-5-9-21(13-19)25(26,27)28/h4-13,17H,14-16H2,1-3H3,(H,29,31)
InChIKeyHUNBDMKTYMNQTQ-UHFFFAOYSA-N
XLogP5.95
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
CID 46043675
5-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide
CID 3273528
5-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-(furan-2-ylmethyl)furan-2-carboxamide
CID 42750797
5-(1-chloroethyl)-N-[(3-methylphenyl)methyl]furan-2-carboxamide
CID 82110940
N-benzyl-2-[[(3-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42831954
N-butan-2-yl-5-[[(3-fluorophenyl)methyl-propan-2-ylamino]methyl]furan-2-carboxamide
CID 42750705
N-benzyl-5-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]furan-2-carboxamide
CID 42753762
N-methyl-N-[(3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 570901
5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
CID 42787157
5-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide
CID 5023437
N-(furan-2-ylmethyl)-2-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxamide
CID 42835100
N-benzyl-2-[[[(2R)-3-methylbutan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93156329

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide?
The IUPAC name of 5-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide (CID 3346175) is 5-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide?
The canonical SMILES for 5-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide is Cc1cccc(CN(Cc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)o2)C(C)C)c1.
What is the InChIKey of 5-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide?
The InChIKey is HUNBDMKTYMNQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O2/c1-17(2)30(15-20-8-4-6-18(3)12-20)16-22-10-11-23(32-22)24(31)29-14-19-7-5-9-21(13-19)25(26,27)28/h4-13,17H,14-16H2,1-3H3,(H,29,31).
What are the key properties of 5-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide?
5-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide has a molecular weight of 444.50 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide is sourced from PubChem (CID 3346175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).