4-[[[3-[(3-chlorophenyl)methyl]-6-(3,5-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid

C28H19ClF2N4O3 — CID 176771640

IUPAC4-[[[3-[(3-chlorophenyl)methyl]-6-(3,5-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(-c3cc(F)cc(F)c3)cc3nnn(Cc4cccc(Cl)c4)c23)cc1
InChIInChI=1S/C28H19ClF2N4O3/c29-21-3-1-2-17(8-21)15-35-26-24(27(36)32-14-16-4-6-18(7-5-16)28(37)38)11-20(12-25(26)33-34-35)19-9-22(30)13-23(31)10-19/h1-13H,14-15H2,(H,32,36)(H,37,38)
InChIKeyLKHQJMUDPUAMBP-UHFFFAOYSA-N
MW532.93 g/mol
LogP5.71
Rot. Bonds7

About 4-[[[3-[(3-chlorophenyl)methyl]-6-(3,5-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid

4-[[[3-[(3-chlorophenyl)methyl]-6-(3,5-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 176771640) has the molecular formula C28H19ClF2N4O3 and a molecular weight of 532.93 g/mol. Its IUPAC name is 4-[[[3-[(3-chlorophenyl)methyl]-6-(3,5-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-[(3-chlorophenyl)methyl]-6-(3,5-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid
PubChem CID176771640
Molecular FormulaC28H19ClF2N4O3
Molecular Weight532.93 g/mol
Exact Mass532.11
IUPAC Name4-[[[3-[(3-chlorophenyl)methyl]-6-(3,5-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(-c3cc(F)cc(F)c3)cc3nnn(Cc4cccc(Cl)c4)c23)cc1
InChIInChI=1S/C28H19ClF2N4O3/c29-21-3-1-2-17(8-21)15-35-26-24(27(36)32-14-16-4-6-18(7-5-16)28(37)38)11-20(12-25(26)33-34-35)19-9-22(30)13-23(31)10-19/h1-13H,14-15H2,(H,32,36)(H,37,38)
InChIKeyLKHQJMUDPUAMBP-UHFFFAOYSA-N
XLogP5.71
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.93
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[3-[(6-fluoronaphthalen-2-yl)methyl]-6-phenylbenzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176771576
4-[[[3-[(4-chlorophenyl)methyl]-6-(3,4-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772299
4-[[[1-[(3-chlorophenyl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772981
4-[[[6-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772794
4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175932797
4-[[[1-[(7-fluoronaphthalen-2-yl)methyl]-5-(3-fluorophenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772308
4-[[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176773014
4-[[[3-[(3-chlorophenyl)methyl]-7-(3,5-difluorophenyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]methyl]benzoic acid
CID 176773285
4-[[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772235
4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 175932883
4-[[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772875
4-[[[5-(3,5-difluorophenyl)-1-[(6-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176772490

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[(3-chlorophenyl)methyl]-6-(3,5-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-[(3-chlorophenyl)methyl]-6-(3,5-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid (CID 176771640) is 4-[[[3-[(3-chlorophenyl)methyl]-6-(3,5-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-[(3-chlorophenyl)methyl]-6-(3,5-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-[(3-chlorophenyl)methyl]-6-(3,5-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(-c3cc(F)cc(F)c3)cc3nnn(Cc4cccc(Cl)c4)c23)cc1.
What is the InChIKey of 4-[[[3-[(3-chlorophenyl)methyl]-6-(3,5-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is LKHQJMUDPUAMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF2N4O3/c29-21-3-1-2-17(8-21)15-35-26-24(27(36)32-14-16-4-6-18(7-5-16)28(37)38)11-20(12-25(26)33-34-35)19-9-22(30)13-23(31)10-19/h1-13H,14-15H2,(H,32,36)(H,37,38).
What are the key properties of 4-[[[3-[(3-chlorophenyl)methyl]-6-(3,5-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid?
4-[[[3-[(3-chlorophenyl)methyl]-6-(3,5-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 532.93 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[(3-chlorophenyl)methyl]-6-(3,5-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176771640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).