N-[[3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide

C23H25F5N4O3 — CID 155883419

IUPACN-[[3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3ccc(OCC(F)F)nc3)N2)c1
InChIInChI=1S/C23H25F5N4O3/c1-12(2)22(34)30-9-13-3-5-16(23(26,27)28)15(7-13)21-31-17(8-19(33)32-21)14-4-6-20(29-10-14)35-11-18(24)25/h3-7,10,12,17-18,21,31H,8-9,11H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyWWHBQXDKSUUCMR-UHFFFAOYSA-N
MW500.47 g/mol
LogP3.87
Rot. Bonds8

About N-[[3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide

N-[[3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (PubChem CID 155883419) has the molecular formula C23H25F5N4O3 and a molecular weight of 500.47 g/mol. Its IUPAC name is N-[[3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
PubChem CID155883419
Molecular FormulaC23H25F5N4O3
Molecular Weight500.47 g/mol
Exact Mass500.18
IUPAC NameN-[[3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3ccc(OCC(F)F)nc3)N2)c1
InChIInChI=1S/C23H25F5N4O3/c1-12(2)22(34)30-9-13-3-5-16(23(26,27)28)15(7-13)21-31-17(8-19(33)32-21)14-4-6-20(29-10-14)35-11-18(24)25/h3-7,10,12,17-18,21,31H,8-9,11H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyWWHBQXDKSUUCMR-UHFFFAOYSA-N
XLogP3.87
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (CID 155883419) is N-[[3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3ccc(OCC(F)F)nc3)N2)c1.
What is the InChIKey of N-[[3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The InChIKey is WWHBQXDKSUUCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N4O3/c1-12(2)22(34)30-9-13-3-5-16(23(26,27)28)15(7-13)21-31-17(8-19(33)32-21)14-4-6-20(29-10-14)35-11-18(24)25/h3-7,10,12,17-18,21,31H,8-9,11H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of N-[[3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
N-[[3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 500.47 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).