2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-(4-fluorophenyl)-2-methylpropanoic acid

C25H21F2N3O4 — CID 155963478

IUPAC2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-(4-fluorophenyl)-2-methylpropanoic acid
SMILESCc1ccc2oc(-c3ccc(NC(=O)NC(C)(Cc4ccc(F)cc4)C(=O)O)c(F)c3)nc2c1
InChIInChI=1S/C25H21F2N3O4/c1-14-3-10-21-20(11-14)28-22(34-21)16-6-9-19(18(27)12-16)29-24(33)30-25(2,23(31)32)13-15-4-7-17(26)8-5-15/h3-12H,13H2,1-2H3,(H,31,32)(H2,29,30,33)
InChIKeyDNIOVTULSOFNBN-UHFFFAOYSA-N
MW465.46 g/mol
LogP5.29
Rot. Bonds6

About 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-(4-fluorophenyl)-2-methylpropanoic acid

2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-(4-fluorophenyl)-2-methylpropanoic acid (PubChem CID 155963478) has the molecular formula C25H21F2N3O4 and a molecular weight of 465.46 g/mol. Its IUPAC name is 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-(4-fluorophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-(4-fluorophenyl)-2-methylpropanoic acid
PubChem CID155963478
Molecular FormulaC25H21F2N3O4
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC Name2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-(4-fluorophenyl)-2-methylpropanoic acid
SMILESCc1ccc2oc(-c3ccc(NC(=O)NC(C)(Cc4ccc(F)cc4)C(=O)O)c(F)c3)nc2c1
InChIInChI=1S/C25H21F2N3O4/c1-14-3-10-21-20(11-14)28-22(34-21)16-6-9-19(18(27)12-16)29-24(33)30-25(2,23(31)32)13-15-4-7-17(26)8-5-15/h3-12H,13H2,1-2H3,(H,31,32)(H2,29,30,33)
InChIKeyDNIOVTULSOFNBN-UHFFFAOYSA-N
XLogP5.29
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.46
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoic acid
CID 155963512
2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]butanoic acid
CID 155963528
2-[2-[4-[[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid
CID 135341099
potassium (2S)-3-(2,4-difluorophenyl)-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate
CID 155963499
4-fluoro-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 1098849
potassium 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-5-methylhex-4-enoate
CID 155963517
potassium 3-ethoxy-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate
CID 155963497
N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-phenylacetamide
CID 1359894
4-fluoro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 696909
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
(E)-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)-2-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 142897985
tert-butyl N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamate
CID 166446222

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-(4-fluorophenyl)-2-methylpropanoic acid?
The IUPAC name of 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-(4-fluorophenyl)-2-methylpropanoic acid (CID 155963478) is 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-(4-fluorophenyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-(4-fluorophenyl)-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-(4-fluorophenyl)-2-methylpropanoic acid is Cc1ccc2oc(-c3ccc(NC(=O)NC(C)(Cc4ccc(F)cc4)C(=O)O)c(F)c3)nc2c1.
What is the InChIKey of 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-(4-fluorophenyl)-2-methylpropanoic acid?
The InChIKey is DNIOVTULSOFNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O4/c1-14-3-10-21-20(11-14)28-22(34-21)16-6-9-19(18(27)12-16)29-24(33)30-25(2,23(31)32)13-15-4-7-17(26)8-5-15/h3-12H,13H2,1-2H3,(H,31,32)(H2,29,30,33).
What are the key properties of 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-(4-fluorophenyl)-2-methylpropanoic acid?
2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-(4-fluorophenyl)-2-methylpropanoic acid has a molecular weight of 465.46 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-(4-fluorophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 155963478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).