4-bromo-N-[4-fluoro-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]phenyl]-2-(tetrazol-1-yl)benzamide

C27H19BrFN9O2 — CID 166345001

IUPAC4-bromo-N-[4-fluoro-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]phenyl]-2-(tetrazol-1-yl)benzamide
SMILESCc1oc(-c2ccccc2)nc1Cn1cc(-c2cc(NC(=O)c3ccc(Br)cc3-n3cnnn3)ccc2F)nn1
InChIInChI=1S/C27H19BrFN9O2/c1-16-23(32-27(40-16)17-5-3-2-4-6-17)13-37-14-24(33-35-37)21-12-19(8-10-22(21)29)31-26(39)20-9-7-18(28)11-25(20)38-15-30-34-36-38/h2-12,14-15H,13H2,1H3,(H,31,39)
InChIKeyMVOJAGYDTCVVRU-UHFFFAOYSA-N
MW600.41 g/mol
LogP5.09
Rot. Bonds7

About 4-bromo-N-[4-fluoro-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]phenyl]-2-(tetrazol-1-yl)benzamide

4-bromo-N-[4-fluoro-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]phenyl]-2-(tetrazol-1-yl)benzamide (PubChem CID 166345001) has the molecular formula C27H19BrFN9O2 and a molecular weight of 600.41 g/mol. Its IUPAC name is 4-bromo-N-[4-fluoro-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]phenyl]-2-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-fluoro-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]phenyl]-2-(tetrazol-1-yl)benzamide
PubChem CID166345001
Molecular FormulaC27H19BrFN9O2
Molecular Weight600.41 g/mol
Exact Mass599.08
IUPAC Name4-bromo-N-[4-fluoro-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]phenyl]-2-(tetrazol-1-yl)benzamide
SMILESCc1oc(-c2ccccc2)nc1Cn1cc(-c2cc(NC(=O)c3ccc(Br)cc3-n3cnnn3)ccc2F)nn1
InChIInChI=1S/C27H19BrFN9O2/c1-16-23(32-27(40-16)17-5-3-2-4-6-17)13-37-14-24(33-35-37)21-12-19(8-10-22(21)29)31-26(39)20-9-7-18(28)11-25(20)38-15-30-34-36-38/h2-12,14-15H,13H2,1H3,(H,31,39)
InChIKeyMVOJAGYDTCVVRU-UHFFFAOYSA-N
XLogP5.09
TPSA129.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.41
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

5,7-dimethyl-N-[4-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155968417
N-(4-bromophenyl)-4-chloro-2-(tetrazol-1-yl)benzamide
CID 42571314
4-chloro-N-phenyl-2-(tetrazol-1-yl)benzamide
CID 42571537
N-(3-chloro-4-fluorophenyl)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanamide
CID 110650112
3,5-difluoro-N-[4-[5-methyl-4-(pyrazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]benzamide
CID 71837442
3-fluoro-N-[4-[5-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]benzamide
CID 71837372
N-(3,4-dimethoxyphenyl)-5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide
CID 53089185
3-fluoro-4-methyl-N-[4-[5-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]benzamide
CID 71837380
N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-3,4-difluorobenzamide
CID 71837337
N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2-methyl-1,3-oxazole-5-carboxamide
CID 118162622
5-bromo-2-methoxy-N-[4-methoxy-3-(tetrazol-1-yl)phenyl]benzamide
CID 50776873
4-fluoro-N-[4-[5-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]benzamide
CID 71837391

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-fluoro-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]phenyl]-2-(tetrazol-1-yl)benzamide?
The IUPAC name of 4-bromo-N-[4-fluoro-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]phenyl]-2-(tetrazol-1-yl)benzamide (CID 166345001) is 4-bromo-N-[4-fluoro-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]phenyl]-2-(tetrazol-1-yl)benzamide.
What is the SMILES notation for 4-bromo-N-[4-fluoro-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]phenyl]-2-(tetrazol-1-yl)benzamide?
The canonical SMILES for 4-bromo-N-[4-fluoro-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]phenyl]-2-(tetrazol-1-yl)benzamide is Cc1oc(-c2ccccc2)nc1Cn1cc(-c2cc(NC(=O)c3ccc(Br)cc3-n3cnnn3)ccc2F)nn1.
What is the InChIKey of 4-bromo-N-[4-fluoro-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]phenyl]-2-(tetrazol-1-yl)benzamide?
The InChIKey is MVOJAGYDTCVVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrFN9O2/c1-16-23(32-27(40-16)17-5-3-2-4-6-17)13-37-14-24(33-35-37)21-12-19(8-10-22(21)29)31-26(39)20-9-7-18(28)11-25(20)38-15-30-34-36-38/h2-12,14-15H,13H2,1H3,(H,31,39).
What are the key properties of 4-bromo-N-[4-fluoro-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]phenyl]-2-(tetrazol-1-yl)benzamide?
4-bromo-N-[4-fluoro-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]phenyl]-2-(tetrazol-1-yl)benzamide has a molecular weight of 600.41 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-fluoro-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]phenyl]-2-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 166345001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).