(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C26H31F6N5O6 — CID 175888564

About (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175888564) has the molecular formula C26H31F6N5O6 and a molecular weight of 623.55 g/mol. Its IUPAC name is (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175888564
• Molecular Formula: C26H31F6N5O6
• Molecular Weight: 623.55 g/mol
• Exact Mass: 623.22
• IUPAC Name: (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(N)ccc1CNC(=O)[C@H](C)NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H29N5O2.2C2HF3O2/c1-14-18(8-9-20(23)26-14)13-25-21(28)15(2)27-22(29)19-12-17(10-11-24-19)16-6-4-3-5-7-16;2*3-2(4,5)1(6)7/h3-9,15,17,19,24H,10-13H2,1-2H3,(H2,23,26)(H,25,28)(H,27,29);2*(H,6,7)/t15-,17-,19+;;/m0../s1
• InChIKey: KIRGPOQDNMASPM-NFALNZLZSA-N
• XLogP: 2.90
• TPSA: 183.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.55
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 175888564) is (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1nc(N)ccc1CNC(=O)[C@H](C)NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KIRGPOQDNMASPM-NFALNZLZSA-N. The full InChI is InChI=1S/C22H29N5O2.2C2HF3O2/c1-14-18(8-9-20(23)26-14)13-25-21(28)15(2)27-22(29)19-12-17(10-11-24-19)16-6-4-3-5-7-16;2*3-2(4,5)1(6)7/h3-9,15,17,19,24H,10-13H2,1-2H3,(H2,23,26)(H,25,28)(H,27,29);2*(H,6,7)/t15-,17-,19+;;/m0../s1.

What are the key properties of (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 623.55 g/mol, XLogP of 2.90, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175888564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).