2-cyclobutyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid

C24H23FN6O3 — CID 122444266

IUPAC2-cyclobutyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc3cc(-c4ccc(-n5cnnn5)cc4F)ccc3o2)CC1C1CCC1
InChIInChI=1S/C24H23FN6O3/c25-19-12-17(31-13-26-28-29-31)5-6-18(19)15-4-7-22-20(10-15)27-23(34-22)16-8-9-30(24(32)33)21(11-16)14-2-1-3-14/h4-7,10,12-14,16,21H,1-3,8-9,11H2,(H,32,33)
InChIKeyFIVQAEKFJYZHFB-UHFFFAOYSA-N
MW462.49 g/mol
LogP4.64
Rot. Bonds4

About 2-cyclobutyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid

2-cyclobutyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 122444266) has the molecular formula C24H23FN6O3 and a molecular weight of 462.49 g/mol. Its IUPAC name is 2-cyclobutyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-cyclobutyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
PubChem CID122444266
Molecular FormulaC24H23FN6O3
Molecular Weight462.49 g/mol
Exact Mass462.18
IUPAC Name2-cyclobutyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc3cc(-c4ccc(-n5cnnn5)cc4F)ccc3o2)CC1C1CCC1
InChIInChI=1S/C24H23FN6O3/c25-19-12-17(31-13-26-28-29-31)5-6-18(19)15-4-7-22-20(10-15)27-23(34-22)16-8-9-30(24(32)33)21(11-16)14-2-1-3-14/h4-7,10,12-14,16,21H,1-3,8-9,11H2,(H,32,33)
InChIKeyFIVQAEKFJYZHFB-UHFFFAOYSA-N
XLogP4.64
TPSA110.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-cyclobutyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

2-tert-butyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
CID 122444385
1-[4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 71114476
pentan-3-yl 4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71114201
2-propan-2-yl-4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
CID 122444335
cyclopropyl-[(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 93015557
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 21007916
2-tert-butyl-4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
CID 122444361
[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 93015575
1-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 46107362
1-[(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 93015596
(4-tert-butylphenyl)-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 46107367
1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 93015595

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-cyclobutyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid (CID 122444266) is 2-cyclobutyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-cyclobutyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-cyclobutyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2nc3cc(-c4ccc(-n5cnnn5)cc4F)ccc3o2)CC1C1CCC1.
What is the InChIKey of 2-cyclobutyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is FIVQAEKFJYZHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O3/c25-19-12-17(31-13-26-28-29-31)5-6-18(19)15-4-7-22-20(10-15)27-23(34-22)16-8-9-30(24(32)33)21(11-16)14-2-1-3-14/h4-7,10,12-14,16,21H,1-3,8-9,11H2,(H,32,33).
What are the key properties of 2-cyclobutyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?
2-cyclobutyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 462.49 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 122444266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).