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

C20H20F3N3O3 — CID 139268116

IUPACN-[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide
SMILESO=C1CC(C(=O)NC(CO)c2ccc(C(F)(F)F)cc2)NC(c2ccccc2)N1
InChIInChI=1S/C20H20F3N3O3/c21-20(22,23)14-8-6-12(7-9-14)16(11-27)25-19(29)15-10-17(28)26-18(24-15)13-4-2-1-3-5-13/h1-9,15-16,18,24,27H,10-11H2,(H,25,29)(H,26,28)
InChIKeyLUUXTLOCLMVLNW-UHFFFAOYSA-N
MW407.39 g/mol
LogP2.03
Rot. Bonds5

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

N-[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide (PubChem CID 139268116) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is N-[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide
PubChem CID139268116
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC NameN-[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide
SMILESO=C1CC(C(=O)NC(CO)c2ccc(C(F)(F)F)cc2)NC(c2ccccc2)N1
InChIInChI=1S/C20H20F3N3O3/c21-20(22,23)14-8-6-12(7-9-14)16(11-27)25-19(29)15-10-17(28)26-18(24-15)13-4-2-1-3-5-13/h1-9,15-16,18,24,27H,10-11H2,(H,25,29)(H,26,28)
InChIKeyLUUXTLOCLMVLNW-UHFFFAOYSA-N
XLogP2.03
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

US9815796, Example 337
CID 139268261
US9815796, Example 643
CID 139268565
US10285989, Example 200
CID 145996266
US9815796, Example 8
CID 139267939
US9815796, Example 13
CID 139267944
US9815796, Example 45
CID 139267976
US9815796, Example 61
CID 139267992
US9815796, Example 65
CID 139267996
US9815796, Example 118
CID 139268049
US9815796, Example 124
CID 139268055
US9815796, Example 125
CID 139268056
US9815796, Example 130
CID 139268061

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide (CID 139268116) is N-[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide is O=C1CC(C(=O)NC(CO)c2ccc(C(F)(F)F)cc2)NC(c2ccccc2)N1.
What is the InChIKey of N-[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
The InChIKey is LUUXTLOCLMVLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c21-20(22,23)14-8-6-12(7-9-14)16(11-27)25-19(29)15-10-17(28)26-18(24-15)13-4-2-1-3-5-13/h1-9,15-16,18,24,27H,10-11H2,(H,25,29)(H,26,28).
What are the key properties of N-[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
N-[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide has a molecular weight of 407.39 g/mol, XLogP of 2.03, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).