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

C23H23ClFN3O4 — CID 53245973

IUPAC(3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-fluorocyclopentane-1-carboxylic acid
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(N[C@H]4CCC(F)(C(=O)O)C4)cc3)n2)cc1Cl
InChIInChI=1S/C23H23ClFN3O4/c1-13(2)31-19-8-5-15(11-18(19)24)20-27-21(32-28-20)14-3-6-16(7-4-14)26-17-9-10-23(25,12-17)22(29)30/h3-8,11,13,17,26H,9-10,12H2,1-2H3,(H,29,30)/t17-,23?/m0/s1
InChIKeyNEANHCFQJSARHB-NVHKAFQKSA-N
MW459.91 g/mol
LogP5.60
Rot. Bonds7

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

(3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-fluorocyclopentane-1-carboxylic acid (PubChem CID 53245973) has the molecular formula C23H23ClFN3O4 and a molecular weight of 459.91 g/mol. Its IUPAC name is (3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-fluorocyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-fluorocyclopentane-1-carboxylic acid
PubChem CID53245973
Molecular FormulaC23H23ClFN3O4
Molecular Weight459.91 g/mol
Exact Mass459.14
IUPAC Name(3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-fluorocyclopentane-1-carboxylic acid
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(N[C@H]4CCC(F)(C(=O)O)C4)cc3)n2)cc1Cl
InChIInChI=1S/C23H23ClFN3O4/c1-13(2)31-19-8-5-15(11-18(19)24)20-27-21(32-28-20)14-3-6-16(7-4-14)26-17-9-10-23(25,12-17)22(29)30/h3-8,11,13,17,26H,9-10,12H2,1-2H3,(H,29,30)/t17-,23?/m0/s1
InChIKeyNEANHCFQJSARHB-NVHKAFQKSA-N
XLogP5.60
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.91
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-fluorocyclopentane-1-carboxylic acid?
The IUPAC name of (3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-fluorocyclopentane-1-carboxylic acid (CID 53245973) is (3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-fluorocyclopentane-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-fluorocyclopentane-1-carboxylic acid?
The canonical SMILES for (3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-fluorocyclopentane-1-carboxylic acid is CC(C)Oc1ccc(-c2noc(-c3ccc(N[C@H]4CCC(F)(C(=O)O)C4)cc3)n2)cc1Cl.
What is the InChIKey of (3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-fluorocyclopentane-1-carboxylic acid?
The InChIKey is NEANHCFQJSARHB-NVHKAFQKSA-N. The full InChI is InChI=1S/C23H23ClFN3O4/c1-13(2)31-19-8-5-15(11-18(19)24)20-27-21(32-28-20)14-3-6-16(7-4-14)26-17-9-10-23(25,12-17)22(29)30/h3-8,11,13,17,26H,9-10,12H2,1-2H3,(H,29,30)/t17-,23?/m0/s1.
What are the key properties of (3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-fluorocyclopentane-1-carboxylic acid?
(3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-fluorocyclopentane-1-carboxylic acid has a molecular weight of 459.91 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-fluorocyclopentane-1-carboxylic acid is sourced from PubChem (CID 53245973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).