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

C21H22F3N3O3 — CID 139268086

IUPACN-[1-[3-methoxy-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide
SMILESCOc1cc(C(C)NC(=O)C2CC(=O)NC(c3ccccc3)N2)ccc1C(F)(F)F
InChIInChI=1S/C21H22F3N3O3/c1-12(14-8-9-15(21(22,23)24)17(10-14)30-2)25-20(29)16-11-18(28)27-19(26-16)13-6-4-3-5-7-13/h3-10,12,16,19,26H,11H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyIJDZDGMIPNADEJ-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.07
Rot. Bonds5

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

N-[1-[3-methoxy-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide (PubChem CID 139268086) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is N-[1-[3-methoxy-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3-methoxy-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide
PubChem CID139268086
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC NameN-[1-[3-methoxy-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide
SMILESCOc1cc(C(C)NC(=O)C2CC(=O)NC(c3ccccc3)N2)ccc1C(F)(F)F
InChIInChI=1S/C21H22F3N3O3/c1-12(14-8-9-15(21(22,23)24)17(10-14)30-2)25-20(29)16-11-18(28)27-19(26-16)13-6-4-3-5-7-13/h3-10,12,16,19,26H,11H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyIJDZDGMIPNADEJ-UHFFFAOYSA-N
XLogP3.07
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-methoxy-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[1-[3-methoxy-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide (CID 139268086) is N-[1-[3-methoxy-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[1-[3-methoxy-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[1-[3-methoxy-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide is COc1cc(C(C)NC(=O)C2CC(=O)NC(c3ccccc3)N2)ccc1C(F)(F)F.
What is the InChIKey of N-[1-[3-methoxy-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
The InChIKey is IJDZDGMIPNADEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-12(14-8-9-15(21(22,23)24)17(10-14)30-2)25-20(29)16-11-18(28)27-19(26-16)13-6-4-3-5-7-13/h3-10,12,16,19,26H,11H2,1-2H3,(H,25,29)(H,27,28).
What are the key properties of N-[1-[3-methoxy-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
N-[1-[3-methoxy-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-methoxy-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).