tert-butyl (2S)-2-acetyl-4,4-difluoropiperidine-1-carboxylate;tert-butyl (2S)-2-acetyl-4-oxopiperidine-1-carboxylate;tert-butyl (2S)-2-carbamoyl-4,4-difluoropiperidine-1-carboxylate;6-cyclopropyl-N-[[(1S)-3,3-difluorocyclohexyl]methyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid

C68H96F11N7O15 — CID 160519396

IUPACtert-butyl (2S)-2-acetyl-4,4-difluoropiperidine-1-carboxylate;tert-butyl (2S)-2-acetyl-4-oxopiperidine-1-carboxylate;tert-butyl (2S)-2-carbamoyl-4,4-difluoropiperidine-1-carboxylate;6-cyclopropyl-N-[[(1S)-3,3-difluorocyclohexyl]methyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
SMILESCC(=O)[C@@H]1CC(=O)CCN1C(=O)OC(C)(C)C.CC(=O)[C@@H]1CC(F)(F)CCN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCC(F)(F)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CCC(F)(F)C[C@H]1C(N)=O.Cc1cc(C(=O)NC[C@H]2CCCC(F)(F)C2)nc2c(C(F)(F)F)cc(C3CC3)cc12
InChIInChI=1S/C22H23F5N2O.C12H19F2NO3.C12H19NO4.C11H18F2N2O3.C11H17F2NO4/c1-12-7-18(20(30)28-11-13-3-2-6-21(23,24)10-13)29-19-16(12)8-15(14-4-5-14)9-17(19)22(25,26)27;1-8(16)9-7-12(13,14)5-6-15(9)10(17)18-11(2,3)4;1-8(14)10-7-9(15)5-6-13(10)11(16)17-12(2,3)4;1-10(2,3)18-9(17)15-5-4-11(12,13)6-7(15)8(14)16;1-10(2,3)18-9(17)14-5-4-11(12,13)6-7(14)8(15)16/h7-9,13-14H,2-6,10-11H2,1H3,(H,28,30);9H,5-7H2,1-4H3;10H,5-7H2,1-4H3;7H,4-6H2,1-3H3,(H2,14,16);7H,4-6H2,1-3H3,(H,15,16)/t13-;9-;10-;2*7-/m00000/s1
InChIKeyQUBQJEDWVWZQGU-NAHBNDSXSA-N
MW1460.53 g/mol
LogP13.76
Rot. Bonds8

About tert-butyl (2S)-2-acetyl-4,4-difluoropiperidine-1-carboxylate;tert-butyl (2S)-2-acetyl-4-oxopiperidine-1-carboxylate;tert-butyl (2S)-2-carbamoyl-4,4-difluoropiperidine-1-carboxylate;6-cyclopropyl-N-[[(1S)-3,3-difluorocyclohexyl]methyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid

tert-butyl (2S)-2-acetyl-4,4-difluoropiperidine-1-carboxylate;tert-butyl (2S)-2-acetyl-4-oxopiperidine-1-carboxylate;tert-butyl (2S)-2-carbamoyl-4,4-difluoropiperidine-1-carboxylate;6-cyclopropyl-N-[[(1S)-3,3-difluorocyclohexyl]methyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid (PubChem CID 160519396) has the molecular formula C68H96F11N7O15 and a molecular weight of 1460.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-acetyl-4,4-difluoropiperidine-1-carboxylate;tert-butyl (2S)-2-acetyl-4-oxopiperidine-1-carboxylate;tert-butyl (2S)-2-carbamoyl-4,4-difluoropiperidine-1-carboxylate;6-cyclopropyl-N-[[(1S)-3,3-difluorocyclohexyl]methyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (2S)-2-acetyl-4,4-difluoropiperidine-1-carboxylate;tert-butyl (2S)-2-acetyl-4-oxopiperidine-1-carboxylate;tert-butyl (2S)-2-carbamoyl-4,4-difluoropiperidine-1-carboxylate;6-cyclopropyl-N-[[(1S)-3,3-difluorocyclohexyl]methyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
PubChem CID160519396
Molecular FormulaC68H96F11N7O15
Molecular Weight1460.53 g/mol
Exact Mass1459.68
IUPAC Nametert-butyl (2S)-2-acetyl-4,4-difluoropiperidine-1-carboxylate;tert-butyl (2S)-2-acetyl-4-oxopiperidine-1-carboxylate;tert-butyl (2S)-2-carbamoyl-4,4-difluoropiperidine-1-carboxylate;6-cyclopropyl-N-[[(1S)-3,3-difluorocyclohexyl]methyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
SMILESCC(=O)[C@@H]1CC(=O)CCN1C(=O)OC(C)(C)C.CC(=O)[C@@H]1CC(F)(F)CCN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCC(F)(F)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CCC(F)(F)C[C@H]1C(N)=O.Cc1cc(C(=O)NC[C@H]2CCCC(F)(F)C2)nc2c(C(F)(F)F)cc(C3CC3)cc12
InChIInChI=1S/C22H23F5N2O.C12H19F2NO3.C12H19NO4.C11H18F2N2O3.C11H17F2NO4/c1-12-7-18(20(30)28-11-13-3-2-6-21(23,24)10-13)29-19-16(12)8-15(14-4-5-14)9-17(19)22(25,26)27;1-8(16)9-7-12(13,14)5-6-15(9)10(17)18-11(2,3)4;1-8(14)10-7-9(15)5-6-13(10)11(16)17-12(2,3)4;1-10(2,3)18-9(17)15-5-4-11(12,13)6-7(15)8(14)16;1-10(2,3)18-9(17)14-5-4-11(12,13)6-7(14)8(15)16/h7-9,13-14H,2-6,10-11H2,1H3,(H,28,30);9H,5-7H2,1-4H3;10H,5-7H2,1-4H3;7H,4-6H2,1-3H3,(H2,14,16);7H,4-6H2,1-3H3,(H,15,16)/t13-;9-;10-;2*7-/m00000/s1
InChIKeyQUBQJEDWVWZQGU-NAHBNDSXSA-N
XLogP13.76
TPSA291.75 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001460.53
LogP ≤ 513.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-acetyl-4,4-difluoropiperidine-1-carboxylate;tert-butyl (2S)-2-acetyl-4-oxopiperidine-1-carboxylate;tert-butyl (2S)-2-carbamoyl-4,4-difluoropiperidine-1-carboxylate;6-cyclopropyl-N-[[(1S)-3,3-difluorocyclohexyl]methyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-acetyl-4,4-difluoropiperidine-1-carboxylate;tert-butyl (2S)-2-acetyl-4-oxopiperidine-1-carboxylate;tert-butyl (2S)-2-carbamoyl-4,4-difluoropiperidine-1-carboxylate;6-cyclopropyl-N-[[(1S)-3,3-difluorocyclohexyl]methyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
The IUPAC name of tert-butyl (2S)-2-acetyl-4,4-difluoropiperidine-1-carboxylate;tert-butyl (2S)-2-acetyl-4-oxopiperidine-1-carboxylate;tert-butyl (2S)-2-carbamoyl-4,4-difluoropiperidine-1-carboxylate;6-cyclopropyl-N-[[(1S)-3,3-difluorocyclohexyl]methyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid (CID 160519396) is tert-butyl (2S)-2-acetyl-4,4-difluoropiperidine-1-carboxylate;tert-butyl (2S)-2-acetyl-4-oxopiperidine-1-carboxylate;tert-butyl (2S)-2-carbamoyl-4,4-difluoropiperidine-1-carboxylate;6-cyclopropyl-N-[[(1S)-3,3-difluorocyclohexyl]methyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for tert-butyl (2S)-2-acetyl-4,4-difluoropiperidine-1-carboxylate;tert-butyl (2S)-2-acetyl-4-oxopiperidine-1-carboxylate;tert-butyl (2S)-2-carbamoyl-4,4-difluoropiperidine-1-carboxylate;6-cyclopropyl-N-[[(1S)-3,3-difluorocyclohexyl]methyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
The canonical SMILES for tert-butyl (2S)-2-acetyl-4,4-difluoropiperidine-1-carboxylate;tert-butyl (2S)-2-acetyl-4-oxopiperidine-1-carboxylate;tert-butyl (2S)-2-carbamoyl-4,4-difluoropiperidine-1-carboxylate;6-cyclopropyl-N-[[(1S)-3,3-difluorocyclohexyl]methyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid is CC(=O)[C@@H]1CC(=O)CCN1C(=O)OC(C)(C)C.CC(=O)[C@@H]1CC(F)(F)CCN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCC(F)(F)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CCC(F)(F)C[C@H]1C(N)=O.Cc1cc(C(=O)NC[C@H]2CCCC(F)(F)C2)nc2c(C(F)(F)F)cc(C3CC3)cc12.
What is the InChIKey of tert-butyl (2S)-2-acetyl-4,4-difluoropiperidine-1-carboxylate;tert-butyl (2S)-2-acetyl-4-oxopiperidine-1-carboxylate;tert-butyl (2S)-2-carbamoyl-4,4-difluoropiperidine-1-carboxylate;6-cyclopropyl-N-[[(1S)-3,3-difluorocyclohexyl]methyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
The InChIKey is QUBQJEDWVWZQGU-NAHBNDSXSA-N. The full InChI is InChI=1S/C22H23F5N2O.C12H19F2NO3.C12H19NO4.C11H18F2N2O3.C11H17F2NO4/c1-12-7-18(20(30)28-11-13-3-2-6-21(23,24)10-13)29-19-16(12)8-15(14-4-5-14)9-17(19)22(25,26)27;1-8(16)9-7-12(13,14)5-6-15(9)10(17)18-11(2,3)4;1-8(14)10-7-9(15)5-6-13(10)11(16)17-12(2,3)4;1-10(2,3)18-9(17)15-5-4-11(12,13)6-7(15)8(14)16;1-10(2,3)18-9(17)14-5-4-11(12,13)6-7(14)8(15)16/h7-9,13-14H,2-6,10-11H2,1H3,(H,28,30);9H,5-7H2,1-4H3;10H,5-7H2,1-4H3;7H,4-6H2,1-3H3,(H2,14,16);7H,4-6H2,1-3H3,(H,15,16)/t13-;9-;10-;2*7-/m00000/s1.
What are the key properties of tert-butyl (2S)-2-acetyl-4,4-difluoropiperidine-1-carboxylate;tert-butyl (2S)-2-acetyl-4-oxopiperidine-1-carboxylate;tert-butyl (2S)-2-carbamoyl-4,4-difluoropiperidine-1-carboxylate;6-cyclopropyl-N-[[(1S)-3,3-difluorocyclohexyl]methyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
tert-butyl (2S)-2-acetyl-4,4-difluoropiperidine-1-carboxylate;tert-butyl (2S)-2-acetyl-4-oxopiperidine-1-carboxylate;tert-butyl (2S)-2-carbamoyl-4,4-difluoropiperidine-1-carboxylate;6-cyclopropyl-N-[[(1S)-3,3-difluorocyclohexyl]methyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid has a molecular weight of 1460.53 g/mol, XLogP of 13.76, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-acetyl-4,4-difluoropiperidine-1-carboxylate;tert-butyl (2S)-2-acetyl-4-oxopiperidine-1-carboxylate;tert-butyl (2S)-2-carbamoyl-4,4-difluoropiperidine-1-carboxylate;6-cyclopropyl-N-[[(1S)-3,3-difluorocyclohexyl]methyl]-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 160519396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).