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-4-carboxamide

C30H33F2N9O3 — CID 155518918

IUPACN-[(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-4-carboxamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIInChI=1S/C30H33F2N9O3/c31-24(32)26-34-21-8-4-5-9-23(21)41(26)30-37-28(36-29(38-30)40-14-16-44-17-15-40)39-12-10-20(11-13-39)27(43)35-22(25(33)42)18-19-6-2-1-3-7-19/h1-9,20,22,24H,10-18H2,(H2,33,42)(H,35,43)/t22-/m0/s1
InChIKeyUAWQZOLBOBCZJT-QFIPXVFZSA-N
MW605.65 g/mol
LogP2.41
Rot. Bonds9

About 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-4-carboxamide

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-4-carboxamide (PubChem CID 155518918) has the molecular formula C30H33F2N9O3 and a molecular weight of 605.65 g/mol. Its IUPAC name is 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-4-carboxamide.

Molecular Properties

Compound NameN-[(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-4-carboxamide
PubChem CID155518918
Molecular FormulaC30H33F2N9O3
Molecular Weight605.65 g/mol
Exact Mass605.27
IUPAC NameN-[(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-4-carboxamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIInChI=1S/C30H33F2N9O3/c31-24(32)26-34-21-8-4-5-9-23(21)41(26)30-37-28(36-29(38-30)40-14-16-44-17-15-40)39-12-10-20(11-13-39)27(43)35-22(25(33)42)18-19-6-2-1-3-7-19/h1-9,20,22,24H,10-18H2,(H2,33,42)(H,35,43)/t22-/m0/s1
InChIKeyUAWQZOLBOBCZJT-QFIPXVFZSA-N
XLogP2.41
TPSA144.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.65
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 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-4-carboxamide?
The IUPAC name of 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-4-carboxamide (CID 155518918) is 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-4-carboxamide.
What is the SMILES notation for 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-4-carboxamide?
The canonical SMILES for 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-4-carboxamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1.
What is the InChIKey of 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-4-carboxamide?
The InChIKey is UAWQZOLBOBCZJT-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H33F2N9O3/c31-24(32)26-34-21-8-4-5-9-23(21)41(26)30-37-28(36-29(38-30)40-14-16-44-17-15-40)39-12-10-20(11-13-39)27(43)35-22(25(33)42)18-19-6-2-1-3-7-19/h1-9,20,22,24H,10-18H2,(H2,33,42)(H,35,43)/t22-/m0/s1.
What are the key properties of 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-4-carboxamide?
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-4-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 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-4-carboxamide is sourced from PubChem (CID 155518918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).