2-[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]benzoic acid

C27H24FN3O5 — CID 58762167

IUPAC2-[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]benzoic acid
SMILESCC(=O)NC[C@H]1CC(c2ccc(-c3ccc(CNC(=O)c4ccccc4C(=O)O)cc3)c(F)c2)=NO1
InChIInChI=1S/C27H24FN3O5/c1-16(32)29-15-20-13-25(31-36-20)19-10-11-21(24(28)12-19)18-8-6-17(7-9-18)14-30-26(33)22-4-2-3-5-23(22)27(34)35/h2-12,20H,13-15H2,1H3,(H,29,32)(H,30,33)(H,34,35)/t20-/m1/s1
InChIKeyGMFRQSFPINHIEO-HXUWFJFHSA-N
MW489.50 g/mol
LogP3.75
Rot. Bonds8

About 2-[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]benzoic acid

2-[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]benzoic acid (PubChem CID 58762167) has the molecular formula C27H24FN3O5 and a molecular weight of 489.50 g/mol. Its IUPAC name is 2-[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]benzoic acid
PubChem CID58762167
Molecular FormulaC27H24FN3O5
Molecular Weight489.50 g/mol
Exact Mass489.17
IUPAC Name2-[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]benzoic acid
SMILESCC(=O)NC[C@H]1CC(c2ccc(-c3ccc(CNC(=O)c4ccccc4C(=O)O)cc3)c(F)c2)=NO1
InChIInChI=1S/C27H24FN3O5/c1-16(32)29-15-20-13-25(31-36-20)19-10-11-21(24(28)12-19)18-8-6-17(7-9-18)14-30-26(33)22-4-2-3-5-23(22)27(34)35/h2-12,20H,13-15H2,1H3,(H,29,32)(H,30,33)(H,34,35)/t20-/m1/s1
InChIKeyGMFRQSFPINHIEO-HXUWFJFHSA-N
XLogP3.75
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]benzoic acid (CID 58762167) is 2-[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]benzoic acid is CC(=O)NC[C@H]1CC(c2ccc(-c3ccc(CNC(=O)c4ccccc4C(=O)O)cc3)c(F)c2)=NO1.
What is the InChIKey of 2-[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]benzoic acid?
The InChIKey is GMFRQSFPINHIEO-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H24FN3O5/c1-16(32)29-15-20-13-25(31-36-20)19-10-11-21(24(28)12-19)18-8-6-17(7-9-18)14-30-26(33)22-4-2-3-5-23(22)27(34)35/h2-12,20H,13-15H2,1H3,(H,29,32)(H,30,33)(H,34,35)/t20-/m1/s1.
What are the key properties of 2-[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]benzoic acid?
2-[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]benzoic acid has a molecular weight of 489.50 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 58762167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).