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

C31H43F4N3O5 — CID 87885279

IUPAC3-[[4-cyclohexyl-1-[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one;2,2,2-trifluoroacetate
SMILESCC1(C)COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@@H]2C[NH2+]CC[C@H]2c2ccc(F)cc2)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H42FN3O3.C2HF3O2/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)25-18-31-15-12-24(25)21-8-10-23(30)11-9-21;3-2(4,5)1(6)7/h8-11,22,24-25,31H,3-7,12-20H2,1-2H3;(H,6,7)/t24-,25+;/m0./s1
InChIKeyNNCWFMWIIHDUHL-CLSOAGJSSA-N
MW613.69 g/mol
LogP3.21
Rot. Bonds5

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

3-[[4-cyclohexyl-1-[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one;2,2,2-trifluoroacetate (PubChem CID 87885279) has the molecular formula C31H43F4N3O5 and a molecular weight of 613.69 g/mol. Its IUPAC name is 3-[[4-cyclohexyl-1-[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[[4-cyclohexyl-1-[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one;2,2,2-trifluoroacetate
PubChem CID87885279
Molecular FormulaC31H43F4N3O5
Molecular Weight613.69 g/mol
Exact Mass613.31
IUPAC Name3-[[4-cyclohexyl-1-[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one;2,2,2-trifluoroacetate
SMILESCC1(C)COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@@H]2C[NH2+]CC[C@H]2c2ccc(F)cc2)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H42FN3O3.C2HF3O2/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)25-18-31-15-12-24(25)21-8-10-23(30)11-9-21;3-2(4,5)1(6)7/h8-11,22,24-25,31H,3-7,12-20H2,1-2H3;(H,6,7)/t24-,25+;/m0./s1
InChIKeyNNCWFMWIIHDUHL-CLSOAGJSSA-N
XLogP3.21
TPSA106.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.69
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[4-cyclohexyl-1-[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one;2,2,2-trifluoroacetate with MolForge

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Related Compounds

(3S,4S)-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 21018595
3-[[4-cyclohexyl-1-[(4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 58606761
3-[[1-[(3R)-3-(4-chlorophenyl)-1-propan-2-ylpiperidine-4-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 58606749
3-[[1-[(2R,4S)-2-(4-chlorophenyl)-4-(dimethylamino)cyclohexanecarbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 58597482
3-[[1-[(3R,4R)-3-(3-chloro-4-fluorophenyl)-1-propan-2-ylpiperidine-4-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 10281619
3-(4-chlorophenyl)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]piperidine-1-carboximidamide
CID 21018627
N-tert-butyl-1-[(3R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-4-cyclohexylpiperidine-4-carboxamide;N-tert-butyl-1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidine-4-carboxamide;3-[[1-[(3R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one;3-[[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 159553571
10-amino-N-[(2R)-1-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxamide
CID 10304921
3-[[1-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 59125404
(3R)-N-[(2R)-1-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-methylpiperidine-3-carboxamide;(2R)-N-[(2R)-1-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methyl-1-propan-2-ylpiperazine-2-carboxamide
CID 91471265
N-tert-butyl-4-cyclohexyl-1-[(3R,4R)-1-ethyl-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide
CID 10300581
(1S,2S)-1-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methyl-3,4-dihydro-2H-naphthalene-2-carboxamide
CID 10305143

Frequently Asked Questions

What is the IUPAC name of 3-[[4-cyclohexyl-1-[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one;2,2,2-trifluoroacetate?
The IUPAC name of 3-[[4-cyclohexyl-1-[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one;2,2,2-trifluoroacetate (CID 87885279) is 3-[[4-cyclohexyl-1-[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[[4-cyclohexyl-1-[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[[4-cyclohexyl-1-[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one;2,2,2-trifluoroacetate is CC1(C)COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@@H]2C[NH2+]CC[C@H]2c2ccc(F)cc2)CC1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[[4-cyclohexyl-1-[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one;2,2,2-trifluoroacetate?
The InChIKey is NNCWFMWIIHDUHL-CLSOAGJSSA-N. The full InChI is InChI=1S/C29H42FN3O3.C2HF3O2/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)25-18-31-15-12-24(25)21-8-10-23(30)11-9-21;3-2(4,5)1(6)7/h8-11,22,24-25,31H,3-7,12-20H2,1-2H3;(H,6,7)/t24-,25+;/m0./s1.
What are the key properties of 3-[[4-cyclohexyl-1-[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one;2,2,2-trifluoroacetate?
3-[[4-cyclohexyl-1-[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one;2,2,2-trifluoroacetate has a molecular weight of 613.69 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-cyclohexyl-1-[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 87885279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).