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

C24H27N3O3 — CID 58404568

IUPACcis-(1R,3S)-3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(N[C@H]4CC[C@@H](C(=O)O)C4)cc3)no2)cc1
InChIInChI=1S/C24H27N3O3/c1-15(2)13-16-3-5-18(6-4-16)23-26-22(27-30-23)17-7-10-20(11-8-17)25-21-12-9-19(14-21)24(28)29/h3-8,10-11,15,19,21,25H,9,12-14H2,1-2H3,(H,28,29)/t19-,21+/m1/s1
InChIKeyUJBLTJFOPUZBAG-CTNGQTDRSA-N
MW405.50 g/mol
LogP5.27
Rot. Bonds7

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

cis-(1R,3S)-3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid (PubChem CID 58404568) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is cis-(1R,3S)-3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid
PubChem CID58404568
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Namecis-(1R,3S)-3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(N[C@H]4CC[C@@H](C(=O)O)C4)cc3)no2)cc1
InChIInChI=1S/C24H27N3O3/c1-15(2)13-16-3-5-18(6-4-16)23-26-22(27-30-23)17-7-10-20(11-8-17)25-21-12-9-19(14-21)24(28)29/h3-8,10-11,15,19,21,25H,9,12-14H2,1-2H3,(H,28,29)/t19-,21+/m1/s1
InChIKeyUJBLTJFOPUZBAG-CTNGQTDRSA-N
XLogP5.27
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.27
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-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid (CID 58404568) is cis-(1R,3S)-3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid is CC(C)Cc1ccc(-c2nc(-c3ccc(N[C@H]4CC[C@@H](C(=O)O)C4)cc3)no2)cc1.
What is the InChIKey of cis-(1R,3S)-3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid?
The InChIKey is UJBLTJFOPUZBAG-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-15(2)13-16-3-5-18(6-4-16)23-26-22(27-30-23)17-7-10-20(11-8-17)25-21-12-9-19(14-21)24(28)29/h3-8,10-11,15,19,21,25H,9,12-14H2,1-2H3,(H,28,29)/t19-,21+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid has a molecular weight of 405.50 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 58404568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).