(2S)-4,4-difluoro-N-[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C21H29F8N5O6 — CID 174108204

About (2S)-4,4-difluoro-N-[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

(2S)-4,4-difluoro-N-[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 174108204) has the molecular formula C21H29F8N5O6 and a molecular weight of 599.48 g/mol. Its IUPAC name is (2S)-4,4-difluoro-N-[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-4,4-difluoro-N-[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 174108204
• Molecular Formula: C21H29F8N5O6
• Molecular Weight: 599.48 g/mol
• Exact Mass: 599.20
• IUPAC Name: (2S)-4,4-difluoro-N-[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)CC(NC(=O)[C@@H]1CC(F)(F)CCN1)C(=O)NCc1cnn(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H27F2N5O2.2C2HF3O2/c1-11(2)6-13(15(25)21-8-12-9-22-24(3)10-12)23-16(26)14-7-17(18,19)4-5-20-14;2*3-2(4,5)1(6)7/h9-11,13-14,20H,4-8H2,1-3H3,(H,21,25)(H,23,26);2*(H,6,7)/t13?,14-;;/m0../s1
• InChIKey: OXIFCVQBXYANRK-HNYZGNTBSA-N
• XLogP: 2.22
• TPSA: 162.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.48
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-N-[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-4,4-difluoro-N-[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 174108204) is (2S)-4,4-difluoro-N-[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-4,4-difluoro-N-[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-4,4-difluoro-N-[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CC(C)CC(NC(=O)[C@@H]1CC(F)(F)CCN1)C(=O)NCc1cnn(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-4,4-difluoro-N-[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OXIFCVQBXYANRK-HNYZGNTBSA-N. The full InChI is InChI=1S/C17H27F2N5O2.2C2HF3O2/c1-11(2)6-13(15(25)21-8-12-9-22-24(3)10-12)23-16(26)14-7-17(18,19)4-5-20-14;2*3-2(4,5)1(6)7/h9-11,13-14,20H,4-8H2,1-3H3,(H,21,25)(H,23,26);2*(H,6,7)/t13?,14-;;/m0../s1.

What are the key properties of (2S)-4,4-difluoro-N-[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

(2S)-4,4-difluoro-N-[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 599.48 g/mol, XLogP of 2.22, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4,4-difluoro-N-[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 174108204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).