tert-butyl (3R,4R)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3R)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid

C49H52F6N8O5 — CID 158292490

IUPACtert-butyl (3R,4R)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3R)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2ccc(F)c(F)c2)[C@@H](N)C1.Cn1nccc1-c1ccc(C(=O)N[C@H]2CNCCC2c2ccc(F)c(F)c2)c(F)c1.Cn1nccc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C22H21F3N4O.C16H22F2N2O2.C11H9FN2O2/c1-29-21(7-9-27-29)14-2-4-16(18(24)11-14)22(30)28-20-12-26-8-6-15(20)13-3-5-17(23)19(25)10-13;1-16(2,3)22-15(21)20-7-6-11(14(19)9-20)10-4-5-12(17)13(18)8-10;1-14-10(4-5-13-14)7-2-3-8(11(15)16)9(12)6-7/h2-5,7,9-11,15,20,26H,6,8,12H2,1H3,(H,28,30);4-5,8,11,14H,6-7,9,19H2,1-3H3;2-6H,1H3,(H,15,16)/t15?,20-;11-,14+;/m01./s1
InChIKeyGLNJMAYNNAUEHZ-KGWPERHDSA-N
MW946.99 g/mol
LogP8.32
Rot. Bonds7

About tert-butyl (3R,4R)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3R)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid

tert-butyl (3R,4R)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3R)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid (PubChem CID 158292490) has the molecular formula C49H52F6N8O5 and a molecular weight of 946.99 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3R)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3R)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid
PubChem CID158292490
Molecular FormulaC49H52F6N8O5
Molecular Weight946.99 g/mol
Exact Mass946.40
IUPAC Nametert-butyl (3R,4R)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3R)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2ccc(F)c(F)c2)[C@@H](N)C1.Cn1nccc1-c1ccc(C(=O)N[C@H]2CNCCC2c2ccc(F)c(F)c2)c(F)c1.Cn1nccc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C22H21F3N4O.C16H22F2N2O2.C11H9FN2O2/c1-29-21(7-9-27-29)14-2-4-16(18(24)11-14)22(30)28-20-12-26-8-6-15(20)13-3-5-17(23)19(25)10-13;1-16(2,3)22-15(21)20-7-6-11(14(19)9-20)10-4-5-12(17)13(18)8-10;1-14-10(4-5-13-14)7-2-3-8(11(15)16)9(12)6-7/h2-5,7,9-11,15,20,26H,6,8,12H2,1H3,(H,28,30);4-5,8,11,14H,6-7,9,19H2,1-3H3;2-6H,1H3,(H,15,16)/t15?,20-;11-,14+;/m01./s1
InChIKeyGLNJMAYNNAUEHZ-KGWPERHDSA-N
XLogP8.32
TPSA169.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.99
LogP ≤ 58.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3R,4R)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3R)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3R)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid?
The IUPAC name of tert-butyl (3R,4R)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3R)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid (CID 158292490) is tert-butyl (3R,4R)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3R)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid.
What is the SMILES notation for tert-butyl (3R,4R)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3R)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid?
The canonical SMILES for tert-butyl (3R,4R)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3R)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid is CC(C)(C)OC(=O)N1CC[C@H](c2ccc(F)c(F)c2)[C@@H](N)C1.Cn1nccc1-c1ccc(C(=O)N[C@H]2CNCCC2c2ccc(F)c(F)c2)c(F)c1.Cn1nccc1-c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of tert-butyl (3R,4R)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3R)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid?
The InChIKey is GLNJMAYNNAUEHZ-KGWPERHDSA-N. The full InChI is InChI=1S/C22H21F3N4O.C16H22F2N2O2.C11H9FN2O2/c1-29-21(7-9-27-29)14-2-4-16(18(24)11-14)22(30)28-20-12-26-8-6-15(20)13-3-5-17(23)19(25)10-13;1-16(2,3)22-15(21)20-7-6-11(14(19)9-20)10-4-5-12(17)13(18)8-10;1-14-10(4-5-13-14)7-2-3-8(11(15)16)9(12)6-7/h2-5,7,9-11,15,20,26H,6,8,12H2,1H3,(H,28,30);4-5,8,11,14H,6-7,9,19H2,1-3H3;2-6H,1H3,(H,15,16)/t15?,20-;11-,14+;/m01./s1.
What are the key properties of tert-butyl (3R,4R)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3R)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid?
tert-butyl (3R,4R)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3R)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid has a molecular weight of 946.99 g/mol, XLogP of 8.32, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3R)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid is sourced from PubChem (CID 158292490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).