(3S)-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 155517534

IUPAC(3S)-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
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)C1
InChIInChI=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-/m0/s1
InChIKeyRHNXKDDGVLMMGY-UNMCSNQZSA-N
MW605.65 g/mol
LogP2.41
Rot. Bonds9

About (3S)-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

(3S)-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 155517534) has the molecular formula C30H33F2N9O3 and a molecular weight of 605.65 g/mol. Its IUPAC name is (3S)-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(3S)-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 CID155517534
Molecular FormulaC30H33F2N9O3
Molecular Weight605.65 g/mol
Exact Mass605.27
IUPAC Name(3S)-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
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)C1
InChIInChI=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-/m0/s1
InChIKeyRHNXKDDGVLMMGY-UNMCSNQZSA-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 (3S)-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 (3S)-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 155517534) is (3S)-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 (3S)-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 (3S)-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 (3S)-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-UNMCSNQZSA-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-/m0/s1.
What are the key properties of (3S)-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?
(3S)-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 (3S)-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 155517534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).