cis-(1R,3S)-3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid

C27H25N3O3 — CID 67369354

IUPACcis-(1R,3S)-3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid
SMILESCc1cc(-c2noc(-c3ccc(-c4ccccc4)cc3)n2)ccc1N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C27H25N3O3/c1-17-15-21(12-14-24(17)28-23-13-11-22(16-23)27(31)32)25-29-26(33-30-25)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-10,12,14-15,22-23,28H,11,13,16H2,1H3,(H,31,32)/t22-,23+/m1/s1
InChIKeyVTGRAZURPRSCJX-PKTZIBPZSA-N
MW439.52 g/mol
LogP6.04
Rot. Bonds6

About cis-(1R,3S)-3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid (PubChem CID 67369354) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is cis-(1R,3S)-3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid
PubChem CID67369354
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Namecis-(1R,3S)-3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid
SMILESCc1cc(-c2noc(-c3ccc(-c4ccccc4)cc3)n2)ccc1N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C27H25N3O3/c1-17-15-21(12-14-24(17)28-23-13-11-22(16-23)27(31)32)25-29-26(33-30-25)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-10,12,14-15,22-23,28H,11,13,16H2,1H3,(H,31,32)/t22-,23+/m1/s1
InChIKeyVTGRAZURPRSCJX-PKTZIBPZSA-N
XLogP6.04
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid (CID 67369354) is cis-(1R,3S)-3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid is Cc1cc(-c2noc(-c3ccc(-c4ccccc4)cc3)n2)ccc1N[C@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid?
The InChIKey is VTGRAZURPRSCJX-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-17-15-21(12-14-24(17)28-23-13-11-22(16-23)27(31)32)25-29-26(33-30-25)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-10,12,14-15,22-23,28H,11,13,16H2,1H3,(H,31,32)/t22-,23+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid has a molecular weight of 439.52 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 67369354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).