methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]-2-[4-(trifluoromethyl)phenyl]butanoate

C19H16F3N5O3 — CID 177378649

IUPACmethyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]-2-[4-(trifluoromethyl)phenyl]butanoate
SMILESCOC(=O)C(CC(=O)Nc1ccc(-c2nn[nH]n2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N5O3/c1-30-18(29)15(11-2-6-13(7-3-11)19(20,21)22)10-16(28)23-14-8-4-12(5-9-14)17-24-26-27-25-17/h2-9,15H,10H2,1H3,(H,23,28)(H,24,25,26,27)
InChIKeyOYMZISHHOFXQQY-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.17
Rot. Bonds6

About methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]-2-[4-(trifluoromethyl)phenyl]butanoate

methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]-2-[4-(trifluoromethyl)phenyl]butanoate (PubChem CID 177378649) has the molecular formula C19H16F3N5O3 and a molecular weight of 419.36 g/mol. Its IUPAC name is methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]-2-[4-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]-2-[4-(trifluoromethyl)phenyl]butanoate
PubChem CID177378649
Molecular FormulaC19H16F3N5O3
Molecular Weight419.36 g/mol
Exact Mass419.12
IUPAC Namemethyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]-2-[4-(trifluoromethyl)phenyl]butanoate
SMILESCOC(=O)C(CC(=O)Nc1ccc(-c2nn[nH]n2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N5O3/c1-30-18(29)15(11-2-6-13(7-3-11)19(20,21)22)10-16(28)23-14-8-4-12(5-9-14)17-24-26-27-25-17/h2-9,15H,10H2,1H3,(H,23,28)(H,24,25,26,27)
InChIKeyOYMZISHHOFXQQY-UHFFFAOYSA-N
XLogP3.17
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]-2-[4-(trifluoromethyl)phenyl]butanoate with MolForge

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Related Compounds

methyl 4-[4-(1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoate
CID 171717454
3-methyl-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide
CID 110720173
methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoate
CID 110720176
1-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 170434313
4-methoxy-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide
CID 97183865
4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]-N-[4-(2H-tetrazol-5-yl)phenyl]benzamide
CID 166195280
2-(4-methylphenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide
CID 110720232
N-[3-(2H-tetrazol-5-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 9404095
3-(4-chlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 167840355
2,6-dimethoxy-N-[4-(2H-tetrazol-5-yl)phenyl]benzamide
CID 110720193
2-(2-fluorophenoxy)-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide
CID 110720240
(3S)-1-[4-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 149205544

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]-2-[4-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]-2-[4-(trifluoromethyl)phenyl]butanoate (CID 177378649) is methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]-2-[4-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]-2-[4-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]-2-[4-(trifluoromethyl)phenyl]butanoate is COC(=O)C(CC(=O)Nc1ccc(-c2nn[nH]n2)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]-2-[4-(trifluoromethyl)phenyl]butanoate?
The InChIKey is OYMZISHHOFXQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O3/c1-30-18(29)15(11-2-6-13(7-3-11)19(20,21)22)10-16(28)23-14-8-4-12(5-9-14)17-24-26-27-25-17/h2-9,15H,10H2,1H3,(H,23,28)(H,24,25,26,27).
What are the key properties of methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]-2-[4-(trifluoromethyl)phenyl]butanoate?
methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]-2-[4-(trifluoromethyl)phenyl]butanoate has a molecular weight of 419.36 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]-2-[4-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 177378649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).