4-[[[6-(4-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]methyl]benzoic acid

C34H25FN2O4 — CID 176772710

IUPAC4-[[[6-(4-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]methyl]benzoic acid
SMILESC[C@@H](c1ccc2ccccc2c1)c1noc2cc(-c3ccc(F)cc3)cc(C(=O)NCc3ccc(C(=O)O)cc3)c12
InChIInChI=1S/C34H25FN2O4/c1-20(25-11-10-22-4-2-3-5-26(22)16-25)32-31-29(33(38)36-19-21-6-8-24(9-7-21)34(39)40)17-27(18-30(31)41-37-32)23-12-14-28(35)15-13-23/h2-18,20H,19H2,1H3,(H,36,38)(H,39,40)/t20-/m0/s1
InChIKeyYQDQBNILNYKBME-FQEVSTJZSA-N
MW544.58 g/mol
LogP7.57
Rot. Bonds7

About 4-[[[6-(4-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]methyl]benzoic acid

4-[[[6-(4-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 176772710) has the molecular formula C34H25FN2O4 and a molecular weight of 544.58 g/mol. Its IUPAC name is 4-[[[6-(4-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[6-(4-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]methyl]benzoic acid
PubChem CID176772710
Molecular FormulaC34H25FN2O4
Molecular Weight544.58 g/mol
Exact Mass544.18
IUPAC Name4-[[[6-(4-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]methyl]benzoic acid
SMILESC[C@@H](c1ccc2ccccc2c1)c1noc2cc(-c3ccc(F)cc3)cc(C(=O)NCc3ccc(C(=O)O)cc3)c12
InChIInChI=1S/C34H25FN2O4/c1-20(25-11-10-22-4-2-3-5-26(22)16-25)32-31-29(33(38)36-19-21-6-8-24(9-7-21)34(39)40)17-27(18-30(31)41-37-32)23-12-14-28(35)15-13-23/h2-18,20H,19H2,1H3,(H,36,38)(H,39,40)/t20-/m0/s1
InChIKeyYQDQBNILNYKBME-FQEVSTJZSA-N
XLogP7.57
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.58
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1S)-1-[[6-(3-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176772675
4-[[[3-[(1R)-1-naphthalen-2-ylethyl]-6-phenyltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid
CID 176773081
4-[[[3-[(3-fluoronaphthalen-2-yl)methyl]-6-(4-fluorophenyl)-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772158
3-(4-fluorophenyl)-5-methyl-N-(naphthalen-2-ylmethyl)-1,2-oxazole-4-carboxamide
CID 75402959
4-[[[6-(4-fluorophenyl)-2-oxo-3-[(4-phenylphenyl)methyl]-1,3-benzoxazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772340
4-[[[3-[[4-(4-fluorophenyl)phenyl]methyl]-2-oxo-6-phenyl-1,3-benzoxazole-4-carbonyl]amino]methyl]benzoic acid
CID 176771829
4-[(1S)-1-[[3-[(5-fluoronaphthalen-2-yl)methyl]-6-phenyl-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176771217
4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-oxazol-4-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176772216
4-[[[3-(naphthalen-2-ylmethyl)-6-phenyl-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid
CID 176773308
4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 175932883
4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-thiazol-3-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176772791
4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-(naphthalen-2-ylmethyl)-2,1-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176772539

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(4-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[6-(4-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]methyl]benzoic acid (CID 176772710) is 4-[[[6-(4-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[6-(4-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[6-(4-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]methyl]benzoic acid is C[C@@H](c1ccc2ccccc2c1)c1noc2cc(-c3ccc(F)cc3)cc(C(=O)NCc3ccc(C(=O)O)cc3)c12.
What is the InChIKey of 4-[[[6-(4-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is YQDQBNILNYKBME-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H25FN2O4/c1-20(25-11-10-22-4-2-3-5-26(22)16-25)32-31-29(33(38)36-19-21-6-8-24(9-7-21)34(39)40)17-27(18-30(31)41-37-32)23-12-14-28(35)15-13-23/h2-18,20H,19H2,1H3,(H,36,38)(H,39,40)/t20-/m0/s1.
What are the key properties of 4-[[[6-(4-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]methyl]benzoic acid?
4-[[[6-(4-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 544.58 g/mol, XLogP of 7.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(4-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176772710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).