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

C23H24ClN3O4 — CID 53246676

IUPACcis-(1R,2S)-2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(N[C@H]4CCC[C@H]4C(=O)O)cc3)n2)cc1Cl
InChIInChI=1S/C23H24ClN3O4/c1-13(2)30-20-11-8-15(12-18(20)24)21-26-22(31-27-21)14-6-9-16(10-7-14)25-19-5-3-4-17(19)23(28)29/h6-13,17,19,25H,3-5H2,1-2H3,(H,28,29)/t17-,19+/m1/s1
InChIKeyAGYZSKKWXTXNEP-MJGOQNOKSA-N
MW441.92 g/mol
LogP5.51
Rot. Bonds7

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

cis-(1R,2S)-2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid (PubChem CID 53246676) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
PubChem CID53246676
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Namecis-(1R,2S)-2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(N[C@H]4CCC[C@H]4C(=O)O)cc3)n2)cc1Cl
InChIInChI=1S/C23H24ClN3O4/c1-13(2)30-20-11-8-15(12-18(20)24)21-26-22(31-27-21)14-6-9-16(10-7-14)25-19-5-3-4-17(19)23(28)29/h6-13,17,19,25H,3-5H2,1-2H3,(H,28,29)/t17-,19+/m1/s1
InChIKeyAGYZSKKWXTXNEP-MJGOQNOKSA-N
XLogP5.51
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylate
CID 67234551
trans-(1S,2S)-2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclopentane-1-carboxylic acid;trans-(1R,2R)-2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclopentane-1-carboxylic acid;trans-methyl (1S,2S)-2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclopentane-1-carboxylate;trans-methyl (1R,2R)-2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclopentane-1-carboxylate
CID 159467617
3-[2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]hydrazinyl]propanoic acid
CID 143701887
4-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-3,3-dimethylbutanoic acid
CID 53246671
3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid
CID 75989120
4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,3S)-3-diethoxyphosphorylcyclopentyl]aniline
CID 58404534
1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 58404573
3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylanilino]methyl]cyclopentane-1-carboxylic acid
CID 123708270
3-(3-chloro-4-propan-2-yloxyphenyl)-5-cyclobutyl-1,2,4-oxadiazole
CID 59556697
methyl (E)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]prop-2-enoate
CID 67231102
sodium;cis-(1R,3S)-3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid;hydride
CID 173464699
3-(3-chloro-4-propan-2-yloxyphenyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-hydroxycyclopentane-1-carboxylic acid;methyl (3S)-3-amino-1-hydroxycyclopentane-1-carboxylate
CID 159266668

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid (CID 53246676) is cis-(1R,2S)-2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid is CC(C)Oc1ccc(-c2noc(-c3ccc(N[C@H]4CCC[C@H]4C(=O)O)cc3)n2)cc1Cl.
What is the InChIKey of cis-(1R,2S)-2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?
The InChIKey is AGYZSKKWXTXNEP-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-13(2)30-20-11-8-15(12-18(20)24)21-26-22(31-27-21)14-6-9-16(10-7-14)25-19-5-3-4-17(19)23(28)29/h6-13,17,19,25H,3-5H2,1-2H3,(H,28,29)/t17-,19+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?
cis-(1R,2S)-2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid has a molecular weight of 441.92 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 53246676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).