N-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide

C22H24F3N3O2 — CID 139268098

IUPACN-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide
SMILESCC(C)[C@@H](NC(=O)C1CC(=O)NC(c2ccccc2)N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H24F3N3O2/c1-13(2)19(14-8-10-16(11-9-14)22(23,24)25)28-21(30)17-12-18(29)27-20(26-17)15-6-4-3-5-7-15/h3-11,13,17,19-20,26H,12H2,1-2H3,(H,27,29)(H,28,30)/t17?,19-,20?/m1/s1
InChIKeyCGBKLLYINASREI-SKINQDTJSA-N
MW419.45 g/mol
LogP3.70
Rot. Bonds5

About N-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide

N-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide (PubChem CID 139268098) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is N-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide
PubChem CID139268098
Molecular FormulaC22H24F3N3O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC NameN-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide
SMILESCC(C)[C@@H](NC(=O)C1CC(=O)NC(c2ccccc2)N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H24F3N3O2/c1-13(2)19(14-8-10-16(11-9-14)22(23,24)25)28-21(30)17-12-18(29)27-20(26-17)15-6-4-3-5-7-15/h3-11,13,17,19-20,26H,12H2,1-2H3,(H,27,29)(H,28,30)/t17?,19-,20?/m1/s1
InChIKeyCGBKLLYINASREI-SKINQDTJSA-N
XLogP3.70
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino}pentanamide
CID 23648300
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino}pentanamide
CID 23648301
(2S,3R)-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]azepan-3-yl]-2-propylbutanediamide
CID 44410725
US9815796, Example 262
CID 139268193
US9815796, Example 337
CID 139268261
US9815796, Example 435
CID 139268358
US10285989, Example 1
CID 145996093
US10285989, Example 2
CID 145996094
US10285989, Example 26
CID 145996108
US10285989, Example 31
CID 145996112
US10285989, Example 37
CID 145996118
US10285989, Example 40
CID 145996121

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide (CID 139268098) is N-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide is CC(C)[C@@H](NC(=O)C1CC(=O)NC(c2ccccc2)N1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
The InChIKey is CGBKLLYINASREI-SKINQDTJSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c1-13(2)19(14-8-10-16(11-9-14)22(23,24)25)28-21(30)17-12-18(29)27-20(26-17)15-6-4-3-5-7-15/h3-11,13,17,19-20,26H,12H2,1-2H3,(H,27,29)(H,28,30)/t17?,19-,20?/m1/s1.
What are the key properties of N-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
N-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide has a molecular weight of 419.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).