(2R)-2-[4-[3-chloro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid

C24H22ClF3N4O4 — CID 68685266

IUPAC(2R)-2-[4-[3-chloro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid
SMILESC[C@@H](C(=O)O)C1CCC(c2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4F)o3)c(Cl)c2)CC1
InChIInChI=1S/C24H22ClF3N4O4/c1-11(23(34)35)12-2-4-13(5-3-12)14-6-7-19(15(25)8-14)29-21(33)22-31-32-24(36-22)30-20-10-17(27)16(26)9-18(20)28/h6-13H,2-5H2,1H3,(H,29,33)(H,30,32)(H,34,35)/t11-,12?,13?/m1/s1
InChIKeyXXMDWLOQTLZTRU-PNESKVBLSA-N
MW522.91 g/mol
LogP6.13
Rot. Bonds7

About (2R)-2-[4-[3-chloro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid

(2R)-2-[4-[3-chloro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid (PubChem CID 68685266) has the molecular formula C24H22ClF3N4O4 and a molecular weight of 522.91 g/mol. Its IUPAC name is (2R)-2-[4-[3-chloro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[3-chloro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid
PubChem CID68685266
Molecular FormulaC24H22ClF3N4O4
Molecular Weight522.91 g/mol
Exact Mass522.13
IUPAC Name(2R)-2-[4-[3-chloro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid
SMILESC[C@@H](C(=O)O)C1CCC(c2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4F)o3)c(Cl)c2)CC1
InChIInChI=1S/C24H22ClF3N4O4/c1-11(23(34)35)12-2-4-13(5-3-12)14-6-7-19(15(25)8-14)29-21(33)22-31-32-24(36-22)30-20-10-17(27)16(26)9-18(20)28/h6-13H,2-5H2,1H3,(H,29,33)(H,30,32)(H,34,35)/t11-,12?,13?/m1/s1
InChIKeyXXMDWLOQTLZTRU-PNESKVBLSA-N
XLogP6.13
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.91
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2R)-2-[4-[3-chloro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[3-chloro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid?
The IUPAC name of (2R)-2-[4-[3-chloro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid (CID 68685266) is (2R)-2-[4-[3-chloro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid.
What is the SMILES notation for (2R)-2-[4-[3-chloro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid?
The canonical SMILES for (2R)-2-[4-[3-chloro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid is C[C@@H](C(=O)O)C1CCC(c2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4F)o3)c(Cl)c2)CC1.
What is the InChIKey of (2R)-2-[4-[3-chloro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid?
The InChIKey is XXMDWLOQTLZTRU-PNESKVBLSA-N. The full InChI is InChI=1S/C24H22ClF3N4O4/c1-11(23(34)35)12-2-4-13(5-3-12)14-6-7-19(15(25)8-14)29-21(33)22-31-32-24(36-22)30-20-10-17(27)16(26)9-18(20)28/h6-13H,2-5H2,1H3,(H,29,33)(H,30,32)(H,34,35)/t11-,12?,13?/m1/s1.
What are the key properties of (2R)-2-[4-[3-chloro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid?
(2R)-2-[4-[3-chloro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid has a molecular weight of 522.91 g/mol, XLogP of 6.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[3-chloro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid is sourced from PubChem (CID 68685266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).