N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide

C31H30N4O3 — CID 19457114

IUPACN-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
SMILESCc1ccc(Cn2cnc(NC(=O)c3ccc(COc4ccc(C(C)(C)c5ccccc5)cc4)o3)n2)cc1
InChIInChI=1S/C31H30N4O3/c1-22-9-11-23(12-10-22)19-35-21-32-30(34-35)33-29(36)28-18-17-27(38-28)20-37-26-15-13-25(14-16-26)31(2,3)24-7-5-4-6-8-24/h4-18,21H,19-20H2,1-3H3,(H,33,34,36)
InChIKeyBSVPLFWIXCTGOI-UHFFFAOYSA-N
MW506.61 g/mol
LogP6.39
Rot. Bonds9

About N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide

N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 19457114) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
PubChem CID19457114
Molecular FormulaC31H30N4O3
Molecular Weight506.61 g/mol
Exact Mass506.23
IUPAC NameN-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
SMILESCc1ccc(Cn2cnc(NC(=O)c3ccc(COc4ccc(C(C)(C)c5ccccc5)cc4)o3)n2)cc1
InChIInChI=1S/C31H30N4O3/c1-22-9-11-23(12-10-22)19-35-21-32-30(34-35)33-29(36)28-18-17-27(38-28)20-37-26-15-13-25(14-16-26)31(2,3)24-7-5-4-6-8-24/h4-18,21H,19-20H2,1-3H3,(H,33,34,36)
InChIKeyBSVPLFWIXCTGOI-UHFFFAOYSA-N
XLogP6.39
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19457116
5-[(4-acetylphenoxy)methyl]-N-(1-benzyl-1,2,4-triazol-3-yl)furan-2-carboxamide
CID 19455327
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19461464
N-(2-hydroxyphenyl)-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19455386
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19403187
methyl 4-[[5-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19449083
5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-N-pyridin-4-ylfuran-2-carboxamide
CID 19455416
N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448220
5-[(4-methylphenoxy)methyl]-N-phenylfuran-2-carboxamide
CID 7454734
N-cyclopropyl-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19455418
N-[4-(diethylamino)phenyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19455393
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19325798

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide?
The IUPAC name of N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide (CID 19457114) is N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide?
The canonical SMILES for N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide is Cc1ccc(Cn2cnc(NC(=O)c3ccc(COc4ccc(C(C)(C)c5ccccc5)cc4)o3)n2)cc1.
What is the InChIKey of N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide?
The InChIKey is BSVPLFWIXCTGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-22-9-11-23(12-10-22)19-35-21-32-30(34-35)33-29(36)28-18-17-27(38-28)20-37-26-15-13-25(14-16-26)31(2,3)24-7-5-4-6-8-24/h4-18,21H,19-20H2,1-3H3,(H,33,34,36).
What are the key properties of N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide?
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 19457114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).