2-[[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]carbamoyl]benzoic acid

C24H18F3N5O4 — CID 58725185

IUPAC2-[[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]carbamoyl]benzoic acid
SMILESCc1cc(Cn2nnn(-c3ccc(C(F)(F)F)cc3)c2=O)ccc1NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C24H18F3N5O4/c1-14-12-15(6-11-20(14)28-21(33)18-4-2-3-5-19(18)22(34)35)13-31-23(36)32(30-29-31)17-9-7-16(8-10-17)24(25,26)27/h2-12H,13H2,1H3,(H,28,33)(H,34,35)
InChIKeyPJCRDGPTWQUJOD-UHFFFAOYSA-N
MW497.43 g/mol
LogP3.76
Rot. Bonds6

About 2-[[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]carbamoyl]benzoic acid

2-[[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]carbamoyl]benzoic acid (PubChem CID 58725185) has the molecular formula C24H18F3N5O4 and a molecular weight of 497.43 g/mol. Its IUPAC name is 2-[[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]carbamoyl]benzoic acid
PubChem CID58725185
Molecular FormulaC24H18F3N5O4
Molecular Weight497.43 g/mol
Exact Mass497.13
IUPAC Name2-[[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]carbamoyl]benzoic acid
SMILESCc1cc(Cn2nnn(-c3ccc(C(F)(F)F)cc3)c2=O)ccc1NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C24H18F3N5O4/c1-14-12-15(6-11-20(14)28-21(33)18-4-2-3-5-19(18)22(34)35)13-31-23(36)32(30-29-31)17-9-7-16(8-10-17)24(25,26)27/h2-12H,13H2,1H3,(H,28,33)(H,34,35)
InChIKeyPJCRDGPTWQUJOD-UHFFFAOYSA-N
XLogP3.76
TPSA119.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]benzene-1,2-dicarboxamide
CID 10055687
N-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]benzamide
CID 175986266
5-methyl-1-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylic acid
CID 167787588
N-[3-methyl-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-2-(trifluoromethyl)benzamide
CID 87595403
N-[2-methyl-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 58919756
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-(trifluoromethyl)benzamide
CID 34194003
1-[(4-amino-3-methylphenyl)methyl]-4-[2-(fluoromethyl)phenyl]tetrazol-5-one
CID 142678345
2-N-butan-2-yl-3-chloro-1-N-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzene-1,2-dicarboxamide
CID 58370483
methyl 2-[4-[3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate
CID 20773935
4-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
CID 87908513
2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid
CID 16802214
2-[[2-[2-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamoyl]-6-chlorophenyl]-2-oxoethyl]amino]propanoic acid
CID 87350279

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]carbamoyl]benzoic acid (CID 58725185) is 2-[[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]carbamoyl]benzoic acid is Cc1cc(Cn2nnn(-c3ccc(C(F)(F)F)cc3)c2=O)ccc1NC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is PJCRDGPTWQUJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O4/c1-14-12-15(6-11-20(14)28-21(33)18-4-2-3-5-19(18)22(34)35)13-31-23(36)32(30-29-31)17-9-7-16(8-10-17)24(25,26)27/h2-12H,13H2,1H3,(H,28,33)(H,34,35).
What are the key properties of 2-[[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]carbamoyl]benzoic acid?
2-[[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 497.43 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 58725185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).