N-(4-bromo-2-carbamoyl-6-methylphenyl)-5-(2-chlorophenyl)-2-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-1,3-oxazole-4-carboxamide

C21H14BrClF3N7O3 — CID 58564399

IUPACN-(4-bromo-2-carbamoyl-6-methylphenyl)-5-(2-chlorophenyl)-2-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCc1cc(Br)cc(C(N)=O)c1NC(=O)c1nc(Cn2nnc(C(F)(F)F)n2)oc1-c1ccccc1Cl
InChIInChI=1S/C21H14BrClF3N7O3/c1-9-6-10(22)7-12(18(27)34)15(9)29-19(35)16-17(11-4-2-3-5-13(11)23)36-14(28-16)8-33-31-20(30-32-33)21(24,25)26/h2-7H,8H2,1H3,(H2,27,34)(H,29,35)
InChIKeyJKAXEFVTWSNBRB-UHFFFAOYSA-N
MW584.74 g/mol
LogP4.47
Rot. Bonds6

About N-(4-bromo-2-carbamoyl-6-methylphenyl)-5-(2-chlorophenyl)-2-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-1,3-oxazole-4-carboxamide

N-(4-bromo-2-carbamoyl-6-methylphenyl)-5-(2-chlorophenyl)-2-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 58564399) has the molecular formula C21H14BrClF3N7O3 and a molecular weight of 584.74 g/mol. Its IUPAC name is N-(4-bromo-2-carbamoyl-6-methylphenyl)-5-(2-chlorophenyl)-2-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-carbamoyl-6-methylphenyl)-5-(2-chlorophenyl)-2-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID58564399
Molecular FormulaC21H14BrClF3N7O3
Molecular Weight584.74 g/mol
Exact Mass583.00
IUPAC NameN-(4-bromo-2-carbamoyl-6-methylphenyl)-5-(2-chlorophenyl)-2-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCc1cc(Br)cc(C(N)=O)c1NC(=O)c1nc(Cn2nnc(C(F)(F)F)n2)oc1-c1ccccc1Cl
InChIInChI=1S/C21H14BrClF3N7O3/c1-9-6-10(22)7-12(18(27)34)15(9)29-19(35)16-17(11-4-2-3-5-13(11)23)36-14(28-16)8-33-31-20(30-32-33)21(24,25)26/h2-7H,8H2,1H3,(H2,27,34)(H,29,35)
InChIKeyJKAXEFVTWSNBRB-UHFFFAOYSA-N
XLogP4.47
TPSA141.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.74
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-5-(2-chlorophenyl)-2-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 58564382
N-[4-bromo-2-methyl-6-(prop-1-en-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 89017565
N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-4-(2-chlorophenyl)-2-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrimidine-5-carboxamide
CID 58564390
N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-cyclopropyl-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 171813343
N-(2-carbamoyl-4-chloro-6-methylphenyl)-2-(3-chloro-2-pyridinyl)-3-methyl-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-4H-pyrazole-3-carboxamide
CID 163501497
N-(2-bromo-6-carbamoyl-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 171813373
N-[4-carbamothioyl-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 88571524
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 56599517
1-(3-bromo-2-pyridinyl)-N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 59530108
N-(4-bromo-2-carbamoyl-6-methylphenyl)-3-chloro-1-(2,2-difluoroethyl)pyrazole-5-carboxamide
CID 171813441
1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58066416
1-(2-chlorophenyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58559410

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-carbamoyl-6-methylphenyl)-5-(2-chlorophenyl)-2-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(4-bromo-2-carbamoyl-6-methylphenyl)-5-(2-chlorophenyl)-2-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-1,3-oxazole-4-carboxamide (CID 58564399) is N-(4-bromo-2-carbamoyl-6-methylphenyl)-5-(2-chlorophenyl)-2-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(4-bromo-2-carbamoyl-6-methylphenyl)-5-(2-chlorophenyl)-2-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(4-bromo-2-carbamoyl-6-methylphenyl)-5-(2-chlorophenyl)-2-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-1,3-oxazole-4-carboxamide is Cc1cc(Br)cc(C(N)=O)c1NC(=O)c1nc(Cn2nnc(C(F)(F)F)n2)oc1-c1ccccc1Cl.
What is the InChIKey of N-(4-bromo-2-carbamoyl-6-methylphenyl)-5-(2-chlorophenyl)-2-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is JKAXEFVTWSNBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrClF3N7O3/c1-9-6-10(22)7-12(18(27)34)15(9)29-19(35)16-17(11-4-2-3-5-13(11)23)36-14(28-16)8-33-31-20(30-32-33)21(24,25)26/h2-7H,8H2,1H3,(H2,27,34)(H,29,35).
What are the key properties of N-(4-bromo-2-carbamoyl-6-methylphenyl)-5-(2-chlorophenyl)-2-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-1,3-oxazole-4-carboxamide?
N-(4-bromo-2-carbamoyl-6-methylphenyl)-5-(2-chlorophenyl)-2-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 584.74 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-carbamoyl-6-methylphenyl)-5-(2-chlorophenyl)-2-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 58564399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).