6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide

C20H24F3N5O2 — CID 139267938

IUPAC6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
SMILESC[C@@H](NC(=O)C1CC(=O)NC(C(C)(C)n2cccn2)N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H24F3N5O2/c1-12(13-5-7-14(8-6-13)20(21,22)23)25-17(30)15-11-16(29)27-18(26-15)19(2,3)28-10-4-9-24-28/h4-10,12,15,18,26H,11H2,1-3H3,(H,25,30)(H,27,29)/t12-,15?,18?/m1/s1
InChIKeyVHYOHWSBIOMDCW-QCGKTTIDSA-N
MW423.44 g/mol
LogP2.32
Rot. Bonds5

About 6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide

6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide (PubChem CID 139267938) has the molecular formula C20H24F3N5O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
PubChem CID139267938
Molecular FormulaC20H24F3N5O2
Molecular Weight423.44 g/mol
Exact Mass423.19
IUPAC Name6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
SMILESC[C@@H](NC(=O)C1CC(=O)NC(C(C)(C)n2cccn2)N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H24F3N5O2/c1-12(13-5-7-14(8-6-13)20(21,22)23)25-17(30)15-11-16(29)27-18(26-15)19(2,3)28-10-4-9-24-28/h4-10,12,15,18,26H,11H2,1-3H3,(H,25,30)(H,27,29)/t12-,15?,18?/m1/s1
InChIKeyVHYOHWSBIOMDCW-QCGKTTIDSA-N
XLogP2.32
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
CID 16191808
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 16286690
N-[1-(4-isobutylbenzyl)-3-piperidinyl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide
CID 24818965
US9815796, Example 6
CID 139267937
US10358435, Example 15
CID 146676771
US10358435, Example 21
CID 146676773
US10358435, Example 27
CID 146676775
US10358435, Example 37
CID 146676783
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazol-1-ylpropanoyl)pyrrolidine-2-carboxamide
CID 165138835
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide
CID 165139708
(2S,4R)-4-fluoro-1-(2-methyl-3-pyrazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140220
2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide
CID 16188976

Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The IUPAC name of 6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide (CID 139267938) is 6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide.
What is the SMILES notation for 6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The canonical SMILES for 6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide is C[C@@H](NC(=O)C1CC(=O)NC(C(C)(C)n2cccn2)N1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The InChIKey is VHYOHWSBIOMDCW-QCGKTTIDSA-N. The full InChI is InChI=1S/C20H24F3N5O2/c1-12(13-5-7-14(8-6-13)20(21,22)23)25-17(30)15-11-16(29)27-18(26-15)19(2,3)28-10-4-9-24-28/h4-10,12,15,18,26H,11H2,1-3H3,(H,25,30)(H,27,29)/t12-,15?,18?/m1/s1.
What are the key properties of 6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide has a molecular weight of 423.44 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139267938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).