N-(3,4-difluorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyltriazole-4-carboxamide

C23H21F2N5O3 — CID 27655515

IUPACN-(3,4-difluorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyltriazole-4-carboxamide
SMILESCCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(F)c(F)c4)c3C)c(C)o2)cc1
InChIInChI=1S/C23H21F2N5O3/c1-4-32-17-8-5-15(6-9-17)23-27-20(14(3)33-23)12-30-13(2)21(28-29-30)22(31)26-16-7-10-18(24)19(25)11-16/h5-11H,4,12H2,1-3H3,(H,26,31)
InChIKeyNAUZHCNITIEDFV-UHFFFAOYSA-N
MW453.45 g/mol
LogP4.53
Rot. Bonds7

About N-(3,4-difluorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyltriazole-4-carboxamide

N-(3,4-difluorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyltriazole-4-carboxamide (PubChem CID 27655515) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyltriazole-4-carboxamide
PubChem CID27655515
Molecular FormulaC23H21F2N5O3
Molecular Weight453.45 g/mol
Exact Mass453.16
IUPAC NameN-(3,4-difluorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyltriazole-4-carboxamide
SMILESCCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(F)c(F)c4)c3C)c(C)o2)cc1
InChIInChI=1S/C23H21F2N5O3/c1-4-32-17-8-5-15(6-9-17)23-27-20(14(3)33-23)12-30-13(2)21(28-29-30)22(31)26-16-7-10-18(24)19(25)11-16/h5-11H,4,12H2,1-3H3,(H,26,31)
InChIKeyNAUZHCNITIEDFV-UHFFFAOYSA-N
XLogP4.53
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
CID 16190663
(E)-2-[[4-(1,3-benzoxazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512166
(Z)-2-[[4-(1,3-benzoxazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 162369022
N-{2-[ethyl(phenyl)amino]ethyl}-1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide
CID 3244155
(5S)-5-[(benzyl{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amino)methyl]pyrrolidin-2-one
CID 16188634
1-(2-Methoxyphenyl)-4-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
CID 16189141
N-[1-[2-(3-fluorophenoxy)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 126842418
N-[1-[2-(4-fluorophenoxy)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 126842419
5-(1-cyclopentyl-4-(4-fluorophenyl)-1H-1,2,3-triazol-5-yl)-N-(2-fluorophenyl)furan-2-carboxamide
CID 154685928
N-(4-methoxyphenyl)-5-methyl-1-{[5-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
CID 15988590
3-{[2-(4-Methoxyphenyl)-5-methyl-1,3-oxazol-4-YL]methyl}-1-phenylurea
CID 16027852
5-(4-methoxyphenyl)-N-[(5-methyl-2-phenyl-4-triazolyl)methyl]-4-oxazolecarboxamide
CID 2738924

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyltriazole-4-carboxamide (CID 27655515) is N-(3,4-difluorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyltriazole-4-carboxamide is CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(F)c(F)c4)c3C)c(C)o2)cc1.
What is the InChIKey of N-(3,4-difluorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyltriazole-4-carboxamide?
The InChIKey is NAUZHCNITIEDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c1-4-32-17-8-5-15(6-9-17)23-27-20(14(3)33-23)12-30-13(2)21(28-29-30)22(31)26-16-7-10-18(24)19(25)11-16/h5-11H,4,12H2,1-3H3,(H,26,31).
What are the key properties of N-(3,4-difluorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyltriazole-4-carboxamide?
N-(3,4-difluorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyltriazole-4-carboxamide has a molecular weight of 453.45 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 27655515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).