4-[[[3-[(6-fluoronaphthalen-2-yl)methyl]-6-phenylbenzotriazole-4-carbonyl]amino]methyl]benzoic acid

C32H23FN4O3 — CID 176771576

IUPAC4-[[[3-[(6-fluoronaphthalen-2-yl)methyl]-6-phenylbenzotriazole-4-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)cc3nnn(Cc4ccc5cc(F)ccc5c4)c23)cc1
InChIInChI=1S/C32H23FN4O3/c33-27-13-12-24-14-21(8-11-25(24)15-27)19-37-30-28(31(38)34-18-20-6-9-23(10-7-20)32(39)40)16-26(17-29(30)35-36-37)22-4-2-1-3-5-22/h1-17H,18-19H2,(H,34,38)(H,39,40)
InChIKeyADFRSCJZZNKLKF-UHFFFAOYSA-N
MW530.56 g/mol
LogP6.07
Rot. Bonds7

About 4-[[[3-[(6-fluoronaphthalen-2-yl)methyl]-6-phenylbenzotriazole-4-carbonyl]amino]methyl]benzoic acid

4-[[[3-[(6-fluoronaphthalen-2-yl)methyl]-6-phenylbenzotriazole-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 176771576) has the molecular formula C32H23FN4O3 and a molecular weight of 530.56 g/mol. Its IUPAC name is 4-[[[3-[(6-fluoronaphthalen-2-yl)methyl]-6-phenylbenzotriazole-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-[(6-fluoronaphthalen-2-yl)methyl]-6-phenylbenzotriazole-4-carbonyl]amino]methyl]benzoic acid
PubChem CID176771576
Molecular FormulaC32H23FN4O3
Molecular Weight530.56 g/mol
Exact Mass530.18
IUPAC Name4-[[[3-[(6-fluoronaphthalen-2-yl)methyl]-6-phenylbenzotriazole-4-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)cc3nnn(Cc4ccc5cc(F)ccc5c4)c23)cc1
InChIInChI=1S/C32H23FN4O3/c33-27-13-12-24-14-21(8-11-25(24)15-27)19-37-30-28(31(38)34-18-20-6-9-23(10-7-20)32(39)40)16-26(17-29(30)35-36-37)22-4-2-1-3-5-22/h1-17H,18-19H2,(H,34,38)(H,39,40)
InChIKeyADFRSCJZZNKLKF-UHFFFAOYSA-N
XLogP6.07
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.56
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[3-[(3-chlorophenyl)methyl]-6-(3,5-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176771640
4-[[[3-[(4-chlorophenyl)methyl]-6-(3,4-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772299
4-[[[1-[(7-fluoronaphthalen-2-yl)methyl]-5-(3-fluorophenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772308
4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 175932883
4-[[[6-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772794
4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 176773066
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
4-[(1S)-1-[[1-[(6-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772170
4-[[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid
CID 176771708
4-[[[1-[(3-chlorophenyl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772981
4-[[[6-(4-fluorophenyl)-3-[(4-phenylphenyl)methyl]benzotriazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 176771700

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[(6-fluoronaphthalen-2-yl)methyl]-6-phenylbenzotriazole-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-[(6-fluoronaphthalen-2-yl)methyl]-6-phenylbenzotriazole-4-carbonyl]amino]methyl]benzoic acid (CID 176771576) is 4-[[[3-[(6-fluoronaphthalen-2-yl)methyl]-6-phenylbenzotriazole-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-[(6-fluoronaphthalen-2-yl)methyl]-6-phenylbenzotriazole-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-[(6-fluoronaphthalen-2-yl)methyl]-6-phenylbenzotriazole-4-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)cc3nnn(Cc4ccc5cc(F)ccc5c4)c23)cc1.
What is the InChIKey of 4-[[[3-[(6-fluoronaphthalen-2-yl)methyl]-6-phenylbenzotriazole-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is ADFRSCJZZNKLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23FN4O3/c33-27-13-12-24-14-21(8-11-25(24)15-27)19-37-30-28(31(38)34-18-20-6-9-23(10-7-20)32(39)40)16-26(17-29(30)35-36-37)22-4-2-1-3-5-22/h1-17H,18-19H2,(H,34,38)(H,39,40).
What are the key properties of 4-[[[3-[(6-fluoronaphthalen-2-yl)methyl]-6-phenylbenzotriazole-4-carbonyl]amino]methyl]benzoic acid?
4-[[[3-[(6-fluoronaphthalen-2-yl)methyl]-6-phenylbenzotriazole-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 530.56 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[(6-fluoronaphthalen-2-yl)methyl]-6-phenylbenzotriazole-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176771576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).