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

C21H22F3N3O2 — CID 139268064

IUPAC2-benzyl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
SMILESC[C@@H](NC(=O)C1CC(=O)NC(Cc2ccccc2)N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O2/c1-13(15-7-9-16(10-8-15)21(22,23)24)25-20(29)17-12-19(28)27-18(26-17)11-14-5-3-2-4-6-14/h2-10,13,17-18,26H,11-12H2,1H3,(H,25,29)(H,27,28)/t13-,17?,18?/m1/s1
InChIKeyMILXJWRCTQTIEG-NLNFPOJYSA-N
MW405.42 g/mol
LogP2.93
Rot. Bonds5

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

2-benzyl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide (PubChem CID 139268064) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 2-benzyl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name2-benzyl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
PubChem CID139268064
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name2-benzyl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
SMILESC[C@@H](NC(=O)C1CC(=O)NC(Cc2ccccc2)N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O2/c1-13(15-7-9-16(10-8-15)21(22,23)24)25-20(29)17-12-19(28)27-18(26-17)11-14-5-3-2-4-6-14/h2-10,13,17-18,26H,11-12H2,1H3,(H,25,29)(H,27,28)/t13-,17?,18?/m1/s1
InChIKeyMILXJWRCTQTIEG-NLNFPOJYSA-N
XLogP2.93
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 52.93
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
4-(4-benzhydrylpiperazin-1-yl)-N-butyl-4-oxobutanamide;hydrochloride
CID 23724279
(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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The IUPAC name of 2-benzyl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide (CID 139268064) is 2-benzyl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide.
What is the SMILES notation for 2-benzyl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The canonical SMILES for 2-benzyl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide is C[C@@H](NC(=O)C1CC(=O)NC(Cc2ccccc2)N1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-benzyl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The InChIKey is MILXJWRCTQTIEG-NLNFPOJYSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-13(15-7-9-16(10-8-15)21(22,23)24)25-20(29)17-12-19(28)27-18(26-17)11-14-5-3-2-4-6-14/h2-10,13,17-18,26H,11-12H2,1H3,(H,25,29)(H,27,28)/t13-,17?,18?/m1/s1.
What are the key properties of 2-benzyl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
2-benzyl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide has a molecular weight of 405.42 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).