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

C24H23ClF3N3O4 — CID 75989120

IUPAC3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(NC4CCC(C(=O)O)C4)c(C(F)(F)F)c3)n2)cc1Cl
InChIInChI=1S/C24H23ClF3N3O4/c1-12(2)34-20-8-5-13(11-18(20)25)21-30-22(35-31-21)14-4-7-19(17(10-14)24(26,27)28)29-16-6-3-15(9-16)23(32)33/h4-5,7-8,10-12,15-16,29H,3,6,9H2,1-2H3,(H,32,33)
InChIKeyXGKSNZJNDZIRQA-UHFFFAOYSA-N
MW509.91 g/mol
LogP6.53
Rot. Bonds7

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

3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid (PubChem CID 75989120) has the molecular formula C24H23ClF3N3O4 and a molecular weight of 509.91 g/mol. Its IUPAC name is 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid
PubChem CID75989120
Molecular FormulaC24H23ClF3N3O4
Molecular Weight509.91 g/mol
Exact Mass509.13
IUPAC Name3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(NC4CCC(C(=O)O)C4)c(C(F)(F)F)c3)n2)cc1Cl
InChIInChI=1S/C24H23ClF3N3O4/c1-12(2)34-20-8-5-13(11-18(20)25)21-30-22(35-31-21)14-4-7-19(17(10-14)24(26,27)28)29-16-6-3-15(9-16)23(32)33/h4-5,7-8,10-12,15-16,29H,3,6,9H2,1-2H3,(H,32,33)
InChIKeyXGKSNZJNDZIRQA-UHFFFAOYSA-N
XLogP6.53
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.91
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylanilino]cyclopentane-1-carboxylic acid
CID 75989767
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
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
(1S,4R)-2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-2-azabicyclo[2.2.1]heptan-3-one;cis-(1R,3S)-3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylanilino]cyclopentane-1-carboxylic acid
CID 158887999
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-[4-[3-[4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
CID 123289838
4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-3-(trifluoromethyl)aniline
CID 123691513
cis-(1R,3S)-3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid
CID 67369354
1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 58404573
cis-(1R,3S)-3-[4-[3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
CID 58404546
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
4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,3S)-3-diethoxyphosphorylcyclopentyl]aniline
CID 58404534

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid (CID 75989120) is 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid is CC(C)Oc1ccc(-c2noc(-c3ccc(NC4CCC(C(=O)O)C4)c(C(F)(F)F)c3)n2)cc1Cl.
What is the InChIKey of 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid?
The InChIKey is XGKSNZJNDZIRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N3O4/c1-12(2)34-20-8-5-13(11-18(20)25)21-30-22(35-31-21)14-4-7-19(17(10-14)24(26,27)28)29-16-6-3-15(9-16)23(32)33/h4-5,7-8,10-12,15-16,29H,3,6,9H2,1-2H3,(H,32,33).
What are the key properties of 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid?
3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid has a molecular weight of 509.91 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 75989120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).