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

C20H19ClF3N3O2 — CID 139268121

IUPACN-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide
SMILESC[C@@H](NC(=O)C1CC(=O)NC(c2ccccc2)N1)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H19ClF3N3O2/c1-11(13-7-8-14(15(21)9-13)20(22,23)24)25-19(29)16-10-17(28)27-18(26-16)12-5-3-2-4-6-12/h2-9,11,16,18,26H,10H2,1H3,(H,25,29)(H,27,28)/t11-,16?,18?/m1/s1
InChIKeyNEKZEHKSCYULHN-ITFQIIJCSA-N
MW425.84 g/mol
LogP3.71
Rot. Bonds4

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

N-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide (PubChem CID 139268121) has the molecular formula C20H19ClF3N3O2 and a molecular weight of 425.84 g/mol. Its IUPAC name is N-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide
PubChem CID139268121
Molecular FormulaC20H19ClF3N3O2
Molecular Weight425.84 g/mol
Exact Mass425.11
IUPAC NameN-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide
SMILESC[C@@H](NC(=O)C1CC(=O)NC(c2ccccc2)N1)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H19ClF3N3O2/c1-11(13-7-8-14(15(21)9-13)20(22,23)24)25-19(29)16-10-17(28)27-18(26-16)12-5-3-2-4-6-12/h2-9,11,16,18,26H,10H2,1H3,(H,25,29)(H,27,28)/t11-,16?,18?/m1/s1
InChIKeyNEKZEHKSCYULHN-ITFQIIJCSA-N
XLogP3.71
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.84
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide with MolForge

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Related Compounds

1-benzyl-3-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 57889141
US9815796, Example 337
CID 139268261
US9815796, Example 643
CID 139268565
US10285989, Example 31
CID 145996112
US10285989, Example 47
CID 145996128
US10285989, Example 60
CID 145996141
US10285989, Example 75
CID 145996156
US10285989, Example 76
CID 145996157
US10285989, Example 77
CID 145996158
US10285989, Example 80
CID 145996161
US10285989, Example 106
CID 145996185
US10285989, Example 158
CID 145996228

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide (CID 139268121) is N-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide is C[C@@H](NC(=O)C1CC(=O)NC(c2ccccc2)N1)c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of N-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
The InChIKey is NEKZEHKSCYULHN-ITFQIIJCSA-N. The full InChI is InChI=1S/C20H19ClF3N3O2/c1-11(13-7-8-14(15(21)9-13)20(22,23)24)25-19(29)16-10-17(28)27-18(26-16)12-5-3-2-4-6-12/h2-9,11,16,18,26H,10H2,1H3,(H,25,29)(H,27,28)/t11-,16?,18?/m1/s1.
What are the key properties of N-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
N-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide has a molecular weight of 425.84 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).