3-[[4-cyclohexyl-1-[(3S,4S)-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one

C29H42FN3O3 — CID 21018597

IUPAC3-[[4-cyclohexyl-1-[(3S,4S)-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@H]2CCNC[C@@H]2c2ccc(F)cc2)CC1
InChIInChI=1S/C29H42FN3O3/c1-28(2)20-36-27(35)33(28)19-29(22-6-4-3-5-7-22)13-16-32(17-14-29)26(34)24-12-15-31-18-25(24)21-8-10-23(30)11-9-21/h8-11,22,24-25,31H,3-7,12-20H2,1-2H3/t24-,25+/m0/s1
InChIKeyCXMISZSLXWEYHC-LOSJGSFVSA-N
MW499.67 g/mol
LogP4.94
Rot. Bonds5

About 3-[[4-cyclohexyl-1-[(3S,4S)-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one

3-[[4-cyclohexyl-1-[(3S,4S)-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one (PubChem CID 21018597) has the molecular formula C29H42FN3O3 and a molecular weight of 499.67 g/mol. Its IUPAC name is 3-[[4-cyclohexyl-1-[(3S,4S)-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[[4-cyclohexyl-1-[(3S,4S)-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
PubChem CID21018597
Molecular FormulaC29H42FN3O3
Molecular Weight499.67 g/mol
Exact Mass499.32
IUPAC Name3-[[4-cyclohexyl-1-[(3S,4S)-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@H]2CCNC[C@@H]2c2ccc(F)cc2)CC1
InChIInChI=1S/C29H42FN3O3/c1-28(2)20-36-27(35)33(28)19-29(22-6-4-3-5-7-22)13-16-32(17-14-29)26(34)24-12-15-31-18-25(24)21-8-10-23(30)11-9-21/h8-11,22,24-25,31H,3-7,12-20H2,1-2H3/t24-,25+/m0/s1
InChIKeyCXMISZSLXWEYHC-LOSJGSFVSA-N
XLogP4.94
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.67
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-cyclohexyl-1-[(3S,4S)-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[[4-cyclohexyl-1-[(3S,4S)-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one (CID 21018597) is 3-[[4-cyclohexyl-1-[(3S,4S)-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[[4-cyclohexyl-1-[(3S,4S)-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[[4-cyclohexyl-1-[(3S,4S)-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one is CC1(C)COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@H]2CCNC[C@@H]2c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[[4-cyclohexyl-1-[(3S,4S)-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is CXMISZSLXWEYHC-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H42FN3O3/c1-28(2)20-36-27(35)33(28)19-29(22-6-4-3-5-7-22)13-16-32(17-14-29)26(34)24-12-15-31-18-25(24)21-8-10-23(30)11-9-21/h8-11,22,24-25,31H,3-7,12-20H2,1-2H3/t24-,25+/m0/s1.
What are the key properties of 3-[[4-cyclohexyl-1-[(3S,4S)-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one?
3-[[4-cyclohexyl-1-[(3S,4S)-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 499.67 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-cyclohexyl-1-[(3S,4S)-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 21018597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).