2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetic acid

C19H16ClFN4O4 — CID 135238967

IUPAC2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetic acid
SMILESO=C(O)Cc1nc([C@H](Cc2ccc(Cl)cc2)NC(=O)Nc2ccc(F)cc2)no1
InChIInChI=1S/C19H16ClFN4O4/c20-12-3-1-11(2-4-12)9-15(18-24-16(29-25-18)10-17(26)27)23-19(28)22-14-7-5-13(21)6-8-14/h1-8,15H,9-10H2,(H,26,27)(H2,22,23,28)/t15-/m0/s1
InChIKeyCXYPYWVKPUSGCH-HNNXBMFYSA-N
MW418.81 g/mol
LogP3.59
Rot. Bonds7

About 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetic acid

2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetic acid (PubChem CID 135238967) has the molecular formula C19H16ClFN4O4 and a molecular weight of 418.81 g/mol. Its IUPAC name is 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetic acid
PubChem CID135238967
Molecular FormulaC19H16ClFN4O4
Molecular Weight418.81 g/mol
Exact Mass418.08
IUPAC Name2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetic acid
SMILESO=C(O)Cc1nc([C@H](Cc2ccc(Cl)cc2)NC(=O)Nc2ccc(F)cc2)no1
InChIInChI=1S/C19H16ClFN4O4/c20-12-3-1-11(2-4-12)9-15(18-24-16(29-25-18)10-17(26)27)23-19(28)22-14-7-5-13(21)6-8-14/h1-8,15H,9-10H2,(H,26,27)(H2,22,23,28)/t15-/m0/s1
InChIKeyCXYPYWVKPUSGCH-HNNXBMFYSA-N
XLogP3.59
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.81
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 68020268
methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 130278345
2-[3-[3-(4-Chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 57395567
2-(3-(3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl)-4,6-dimethyl-2-oxopyridin-1(2H)-yl)-N-(2-fluorophenyl)acetamide
CID 42585957
1-[(1S)-2-(4-chlorophenyl)-1-[5-(2-hydroxyethylamino)-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-fluorophenyl)urea
CID 124092252
1-[2-(4-Chlorophenyl)-1-[5-(2-hydroxyethylamino)-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-fluorophenyl)urea
CID 124092253
1-[(1S)-2-(4-chlorophenyl)-1-[5-(methylsulfonylmethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-fluorophenyl)urea
CID 124092255
1-[2-(4-Chlorophenyl)-1-[5-(methylsulfonylmethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-fluorophenyl)urea
CID 124092256
1-[(1S)-2-(4-chlorophenyl)-1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-fluorophenyl)urea
CID 124092488
1-[2-(4-Chlorophenyl)-1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-fluorophenyl)urea
CID 124092490
1-[(1S)-2-(4-chlorophenyl)-1-[5-[1-(hydroxymethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-fluorophenyl)urea
CID 124092500
1-[2-(4-Chlorophenyl)-1-[5-[1-(hydroxymethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-fluorophenyl)urea
CID 124092502

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetic acid?
The IUPAC name of 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetic acid (CID 135238967) is 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetic acid is O=C(O)Cc1nc([C@H](Cc2ccc(Cl)cc2)NC(=O)Nc2ccc(F)cc2)no1.
What is the InChIKey of 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetic acid?
The InChIKey is CXYPYWVKPUSGCH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H16ClFN4O4/c20-12-3-1-11(2-4-12)9-15(18-24-16(29-25-18)10-17(26)27)23-19(28)22-14-7-5-13(21)6-8-14/h1-8,15H,9-10H2,(H,26,27)(H2,22,23,28)/t15-/m0/s1.
What are the key properties of 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetic acid?
2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetic acid has a molecular weight of 418.81 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetic acid is sourced from PubChem (CID 135238967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).