1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(furan-2-ylmethyl)piperidine-4-carboxylic acid

C30H32ClN3O4 — CID 70873110

IUPAC1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(furan-2-ylmethyl)piperidine-4-carboxylic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(CN4CCC(Cc5ccco5)(C(=O)O)CC4)cc3)no2)cc1Cl
InChIInChI=1S/C30H32ClN3O4/c1-20(2)16-23-9-10-24(17-26(23)31)28-32-27(33-38-28)22-7-5-21(6-8-22)19-34-13-11-30(12-14-34,29(35)36)18-25-4-3-15-37-25/h3-10,15,17,20H,11-14,16,18-19H2,1-2H3,(H,35,36)
InChIKeyAHMFRSQPHGMPSZ-UHFFFAOYSA-N
MW534.06 g/mol
LogP6.76
Rot. Bonds9

About 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(furan-2-ylmethyl)piperidine-4-carboxylic acid

1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(furan-2-ylmethyl)piperidine-4-carboxylic acid (PubChem CID 70873110) has the molecular formula C30H32ClN3O4 and a molecular weight of 534.06 g/mol. Its IUPAC name is 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(furan-2-ylmethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(furan-2-ylmethyl)piperidine-4-carboxylic acid
PubChem CID70873110
Molecular FormulaC30H32ClN3O4
Molecular Weight534.06 g/mol
Exact Mass533.21
IUPAC Name1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(furan-2-ylmethyl)piperidine-4-carboxylic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(CN4CCC(Cc5ccco5)(C(=O)O)CC4)cc3)no2)cc1Cl
InChIInChI=1S/C30H32ClN3O4/c1-20(2)16-23-9-10-24(17-26(23)31)28-32-27(33-38-28)22-7-5-21(6-8-22)19-34-13-11-30(12-14-34,29(35)36)18-25-4-3-15-37-25/h3-10,15,17,20H,11-14,16,18-19H2,1-2H3,(H,35,36)
InChIKeyAHMFRSQPHGMPSZ-UHFFFAOYSA-N
XLogP6.76
TPSA92.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.06
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(furan-2-ylmethyl)piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[4-[[3-[5-(3-Chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 46099849
1-[2-[3-(3-Chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl-(furan-2-ylmethyl)amino]-3-phenylpropan-2-ol
CID 46150922
1-[[4-[3-(3-Chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 53246444
(3R)-1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58404383
1-[[4-[3-(3-Chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-dideuteriomethyl]pyrrolidine-3-carboxylic acid
CID 58404519
(3S)-1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58404545
1-(4-(3-(3-Chloro-4-isopropoxyphenyl)-1,2,4-oxadiazol-5-yl)benzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 58404573
1-[[4-[3-(3-Chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 59556708
1-[[4-[5-[3-Chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(phenylmethoxymethyl)piperidine-4-carboxylic acid
CID 66574434
1-[[4-[5-[3-Chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 66574474
1-[[4-[5-[3-Chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 66574475
1-[[4-[5-[3-Chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid;2-methylpropan-2-amine
CID 66574671

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(furan-2-ylmethyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(furan-2-ylmethyl)piperidine-4-carboxylic acid (CID 70873110) is 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(furan-2-ylmethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(furan-2-ylmethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(furan-2-ylmethyl)piperidine-4-carboxylic acid is CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CCC(Cc5ccco5)(C(=O)O)CC4)cc3)no2)cc1Cl.
What is the InChIKey of 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(furan-2-ylmethyl)piperidine-4-carboxylic acid?
The InChIKey is AHMFRSQPHGMPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O4/c1-20(2)16-23-9-10-24(17-26(23)31)28-32-27(33-38-28)22-7-5-21(6-8-22)19-34-13-11-30(12-14-34,29(35)36)18-25-4-3-15-37-25/h3-10,15,17,20H,11-14,16,18-19H2,1-2H3,(H,35,36).
What are the key properties of 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(furan-2-ylmethyl)piperidine-4-carboxylic acid?
1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(furan-2-ylmethyl)piperidine-4-carboxylic acid has a molecular weight of 534.06 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(furan-2-ylmethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 70873110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).