tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-chloro-6-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid

C49H50Cl2F6N8O5 — CID 159679948

About tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-chloro-6-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid

tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-chloro-6-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid (PubChem CID 159679948) has the molecular formula C49H50Cl2F6N8O5 and a molecular weight of 1015.88 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-chloro-6-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-chloro-6-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid
• PubChem CID: 159679948
• Molecular Formula: C49H50Cl2F6N8O5
• Molecular Weight: 1015.88 g/mol
• Exact Mass: 1014.32
• IUPAC Name: tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-chloro-6-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)c(F)c2)[C@H](N)C1.Cn1nccc1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(Cl)c1.Cn1nccc1-c1cc(F)c(C(=O)O)c(Cl)c1
• InChI: InChI=1S/C22H20ClF3N4O.C16H22F2N2O2.C11H8ClFN2O2/c1-30-20(5-7-28-30)13-8-15(23)21(18(26)10-13)22(31)29-19-11-27-6-4-14(19)12-2-3-16(24)17(25)9-12;1-16(2,3)22-15(21)20-7-6-11(14(19)9-20)10-4-5-12(17)13(18)8-10;1-15-9(2-3-14-15)6-4-7(12)10(11(16)17)8(13)5-6/h2-3,5,7-10,14,19,27H,4,6,11H2,1H3,(H,29,31);4-5,8,11,14H,6-7,9,19H2,1-3H3;2-5H,1H3,(H,16,17)/t14-,19+;11-,14+;/m00./s1
• InChIKey: MVBWFGCNGQDMGZ-HZVLVVIISA-N
• XLogP: 9.63
• TPSA: 169.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.88
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-chloro-6-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid?

The IUPAC name of tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-chloro-6-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid (CID 159679948) is tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-chloro-6-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid.

What is the SMILES notation for tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-chloro-6-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid?

The canonical SMILES for tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-chloro-6-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-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(Cl)c1.Cn1nccc1-c1cc(F)c(C(=O)O)c(Cl)c1.

What is the InChIKey of tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-chloro-6-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid?

The InChIKey is MVBWFGCNGQDMGZ-HZVLVVIISA-N. The full InChI is InChI=1S/C22H20ClF3N4O.C16H22F2N2O2.C11H8ClFN2O2/c1-30-20(5-7-28-30)13-8-15(23)21(18(26)10-13)22(31)29-19-11-27-6-4-14(19)12-2-3-16(24)17(25)9-12;1-16(2,3)22-15(21)20-7-6-11(14(19)9-20)10-4-5-12(17)13(18)8-10;1-15-9(2-3-14-15)6-4-7(12)10(11(16)17)8(13)5-6/h2-3,5,7-10,14,19,27H,4,6,11H2,1H3,(H,29,31);4-5,8,11,14H,6-7,9,19H2,1-3H3;2-5H,1H3,(H,16,17)/t14-,19+;11-,14+;/m00./s1.

What are the key properties of tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-chloro-6-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid?

tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-chloro-6-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid has a molecular weight of 1015.88 g/mol, XLogP of 9.63, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-chloro-6-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid is sourced from PubChem (CID 159679948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).