4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid

C30H42FN3O5 — CID 22228440

IUPAC4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCC1(C)COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)C2CCN(C(=O)O)CC2c2ccc(F)cc2)CC1
InChIInChI=1S/C30H42FN3O5/c1-29(2)20-39-28(38)34(29)19-30(22-6-4-3-5-7-22)13-16-32(17-14-30)26(35)24-12-15-33(27(36)37)18-25(24)21-8-10-23(31)11-9-21/h8-11,22,24-25H,3-7,12-20H2,1-2H3,(H,36,37)
InChIKeyIJGYXBCRCKZXQT-UHFFFAOYSA-N
MW543.68 g/mol
LogP5.33
Rot. Bonds5

About 4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid

4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid (PubChem CID 22228440) has the molecular formula C30H42FN3O5 and a molecular weight of 543.68 g/mol. Its IUPAC name is 4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
PubChem CID22228440
Molecular FormulaC30H42FN3O5
Molecular Weight543.68 g/mol
Exact Mass543.31
IUPAC Name4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCC1(C)COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)C2CCN(C(=O)O)CC2c2ccc(F)cc2)CC1
InChIInChI=1S/C30H42FN3O5/c1-29(2)20-39-28(38)34(29)19-30(22-6-4-3-5-7-22)13-16-32(17-14-30)26(35)24-12-15-33(27(36)37)18-25(24)21-8-10-23(31)11-9-21/h8-11,22,24-25H,3-7,12-20H2,1-2H3,(H,36,37)
InChIKeyIJGYXBCRCKZXQT-UHFFFAOYSA-N
XLogP5.33
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.68
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid (CID 22228440) is 4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid is CC1(C)COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)C2CCN(C(=O)O)CC2c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is IJGYXBCRCKZXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FN3O5/c1-29(2)20-39-28(38)34(29)19-30(22-6-4-3-5-7-22)13-16-32(17-14-30)26(35)24-12-15-33(27(36)37)18-25(24)21-8-10-23(31)11-9-21/h8-11,22,24-25H,3-7,12-20H2,1-2H3,(H,36,37).
What are the key properties of 4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 543.68 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 22228440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).