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

C21H22F3N3O2 — CID 139268244

IUPAC2-methyl-6-oxo-N-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide
SMILESCC1NC(=O)CC(C(=O)N[C@H](C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)N1
InChIInChI=1S/C21H22F3N3O2/c1-12(25-20(29)18-11-19(28)27-13(2)26-18)14-3-5-15(6-4-14)16-7-9-17(10-8-16)21(22,23)24/h3-10,12-13,18,26H,11H2,1-2H3,(H,25,29)(H,27,28)/t12-,13?,18?/m1/s1
InChIKeyADORJIJPUMXWQJ-WHENESEISA-N
MW405.42 g/mol
LogP3.37
Rot. Bonds4

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

2-methyl-6-oxo-N-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide (PubChem CID 139268244) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 2-methyl-6-oxo-N-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name2-methyl-6-oxo-N-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide
PubChem CID139268244
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name2-methyl-6-oxo-N-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide
SMILESCC1NC(=O)CC(C(=O)N[C@H](C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)N1
InChIInChI=1S/C21H22F3N3O2/c1-12(25-20(29)18-11-19(28)27-13(2)26-18)14-3-5-15(6-4-14)16-7-9-17(10-8-16)21(22,23)24/h3-10,12-13,18,26H,11H2,1-2H3,(H,25,29)(H,27,28)/t12-,13?,18?/m1/s1
InChIKeyADORJIJPUMXWQJ-WHENESEISA-N
XLogP3.37
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-[4-(3-fluorophenyl)phenyl]ethyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide
CID 139268249
2-methyl-N-[(1R)-1-[4-(1-methylcyclopropyl)phenyl]ethyl]-6-oxo-1,3-diazinane-4-carboxamide
CID 139268453
2-cyclopropyl-N-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-6-oxo-1,3-diazinane-4-carboxamide
CID 139268124
N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide
CID 139267999
2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-diazinane-4-carboxamide
CID 139267941
2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 79378638
2-cyclopropyl-N-[(1R)-1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-1,3-diazinane-4-carboxamide
CID 139268162
N-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-oxo-1,3-diazinane-4-carboxamide
CID 139268164
2-(methoxymethyl)-6-oxo-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-diazinane-4-carboxamide
CID 139268044
2-cyclopropyl-N-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-1,3-diazinane-4-carboxamide
CID 139268150
2-ethyl-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
CID 139268522
N-[1-[2-chloro-4-(trifluoromethyl)phenyl]cyclopropyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide
CID 139268559

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-oxo-N-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The IUPAC name of 2-methyl-6-oxo-N-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide (CID 139268244) is 2-methyl-6-oxo-N-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide.
What is the SMILES notation for 2-methyl-6-oxo-N-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The canonical SMILES for 2-methyl-6-oxo-N-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide is CC1NC(=O)CC(C(=O)N[C@H](C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)N1.
What is the InChIKey of 2-methyl-6-oxo-N-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The InChIKey is ADORJIJPUMXWQJ-WHENESEISA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-12(25-20(29)18-11-19(28)27-13(2)26-18)14-3-5-15(6-4-14)16-7-9-17(10-8-16)21(22,23)24/h3-10,12-13,18,26H,11H2,1-2H3,(H,25,29)(H,27,28)/t12-,13?,18?/m1/s1.
What are the key properties of 2-methyl-6-oxo-N-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide?
2-methyl-6-oxo-N-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide has a molecular weight of 405.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-oxo-N-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).