N-(2,4-difluorophenyl)-2-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole-4-carboxamide

C23H21F2N5O3 — CID 11568677

IUPACN-(2,4-difluorophenyl)-2-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)c1coc(COc2ccc(CCCCn3ccnn3)cc2)n1
InChIInChI=1S/C23H21F2N5O3/c24-17-6-9-20(19(25)13-17)28-23(31)21-14-33-22(27-21)15-32-18-7-4-16(5-8-18)3-1-2-11-30-12-10-26-29-30/h4-10,12-14H,1-3,11,15H2,(H,28,31)
InChIKeySAJSKTJDLRBNEQ-UHFFFAOYSA-N
MW453.45 g/mol
LogP4.40
Rot. Bonds10

About N-(2,4-difluorophenyl)-2-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole-4-carboxamide

N-(2,4-difluorophenyl)-2-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 11568677) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole-4-carboxamide
PubChem CID11568677
Molecular FormulaC23H21F2N5O3
Molecular Weight453.45 g/mol
Exact Mass453.16
IUPAC NameN-(2,4-difluorophenyl)-2-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)c1coc(COc2ccc(CCCCn3ccnn3)cc2)n1
InChIInChI=1S/C23H21F2N5O3/c24-17-6-9-20(19(25)13-17)28-23(31)21-14-33-22(27-21)15-32-18-7-4-16(5-8-18)3-1-2-11-30-12-10-26-29-30/h4-10,12-14H,1-3,11,15H2,(H,28,31)
InChIKeySAJSKTJDLRBNEQ-UHFFFAOYSA-N
XLogP4.40
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-2-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole-4-carboxamide
CID 11683511
2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 175061576
N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazole-2-carboxamide
CID 11592140
N-[(3-fluorophenyl)methyl]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carboxamide
CID 26392971
2-[2-(2-chlorophenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 175067150
N-(2,4-difluorophenyl)-1,3-oxazole-4-carboxamide
CID 91156888
N-(2,4-difluorophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19581536
2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 146831159
2-N-(2,4-difluorophenyl)-4-N-[(4-methoxyphenyl)methyl]pyridine-2,4-dicarboxamide
CID 109086914
2-[(4-fluorophenoxy)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide
CID 42216036
N-(2,4-difluorophenyl)-3-(phenoxymethyl)furan-2-carboxamide
CID 17493088
1-[4-(4-propan-2-yloxyphenyl)butyl]triazole
CID 170376986

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole-4-carboxamide (CID 11568677) is N-(2,4-difluorophenyl)-2-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole-4-carboxamide is O=C(Nc1ccc(F)cc1F)c1coc(COc2ccc(CCCCn3ccnn3)cc2)n1.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is SAJSKTJDLRBNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c24-17-6-9-20(19(25)13-17)28-23(31)21-14-33-22(27-21)15-32-18-7-4-16(5-8-18)3-1-2-11-30-12-10-26-29-30/h4-10,12-14H,1-3,11,15H2,(H,28,31).
What are the key properties of N-(2,4-difluorophenyl)-2-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole-4-carboxamide?
N-(2,4-difluorophenyl)-2-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 453.45 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 11568677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).