(3R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3-carboxamide

C30H33F2N9O3 — CID 155555170

About (3R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3-carboxamide

(3R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3-carboxamide (PubChem CID 155555170) has the molecular formula C30H33F2N9O3 and a molecular weight of 605.65 g/mol. Its IUPAC name is (3R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3-carboxamide
• PubChem CID: 155555170
• Molecular Formula: C30H33F2N9O3
• Molecular Weight: 605.65 g/mol
• Exact Mass: 605.27
• IUPAC Name: (3R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3-carboxamide
• SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)C1
• InChI: InChI=1S/C30H33F2N9O3/c31-24(32)26-34-21-10-4-5-11-23(21)41(26)30-37-28(39-13-15-44-16-14-39)36-29(38-30)40-12-6-9-20(18-40)27(43)35-22(25(33)42)17-19-7-2-1-3-8-19/h1-5,7-8,10-11,20,22,24H,6,9,12-18H2,(H2,33,42)(H,35,43)/t20-,22+/m1/s1
• InChIKey: RHNXKDDGVLMMGY-IRLDBZIGSA-N
• XLogP: 2.41
• TPSA: 144.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.65
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3-carboxamide?

The IUPAC name of (3R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3-carboxamide (CID 155555170) is (3R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3-carboxamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)C1.

What is the InChIKey of (3R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3-carboxamide?

The InChIKey is RHNXKDDGVLMMGY-IRLDBZIGSA-N. The full InChI is InChI=1S/C30H33F2N9O3/c31-24(32)26-34-21-10-4-5-11-23(21)41(26)30-37-28(39-13-15-44-16-14-39)36-29(38-30)40-12-6-9-20(18-40)27(43)35-22(25(33)42)17-19-7-2-1-3-8-19/h1-5,7-8,10-11,20,22,24H,6,9,12-18H2,(H2,33,42)(H,35,43)/t20-,22+/m1/s1.

What are the key properties of (3R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3-carboxamide?

(3R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3-carboxamide has a molecular weight of 605.65 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 155555170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).