N-[[2-fluoro-3-[4-(5-fluoro-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide

C21H21F5N4O2 — CID 155883475

IUPACN-[[2-fluoro-3-[4-(5-fluoro-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(c3cncc(F)c3)N2)c1F
InChIInChI=1S/C21H21F5N4O2/c1-10(2)20(32)28-8-11-3-4-14(21(24,25)26)17(18(11)23)19-29-15(6-16(31)30-19)12-5-13(22)9-27-7-12/h3-5,7,9-10,15,19,29H,6,8H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyDXRINHDUBSREAG-UHFFFAOYSA-N
MW456.42 g/mol
LogP3.50
Rot. Bonds5

About N-[[2-fluoro-3-[4-(5-fluoro-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide

N-[[2-fluoro-3-[4-(5-fluoro-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (PubChem CID 155883475) has the molecular formula C21H21F5N4O2 and a molecular weight of 456.42 g/mol. Its IUPAC name is N-[[2-fluoro-3-[4-(5-fluoro-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[2-fluoro-3-[4-(5-fluoro-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
PubChem CID155883475
Molecular FormulaC21H21F5N4O2
Molecular Weight456.42 g/mol
Exact Mass456.16
IUPAC NameN-[[2-fluoro-3-[4-(5-fluoro-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(c3cncc(F)c3)N2)c1F
InChIInChI=1S/C21H21F5N4O2/c1-10(2)20(32)28-8-11-3-4-14(21(24,25)26)17(18(11)23)19-29-15(6-16(31)30-19)12-5-13(22)9-27-7-12/h3-5,7,9-10,15,19,29H,6,8H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyDXRINHDUBSREAG-UHFFFAOYSA-N
XLogP3.50
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[[3-[4-(5-methyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 155883349
N-[[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 155883517
N-[[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 155883413
N-[[2,4-difluoro-3-[4-oxo-6-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883442
N-[[4-chloro-2-fluoro-3-[4-oxo-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883386
2-methyl-N-[[3-[4-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 155883298
N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883416
N-[[4-chloro-2-fluoro-3-[4-oxo-6-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883494
N-[[4-chloro-3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide
CID 155883390
N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 155883514
N-[[3-[4-[5-(cyclopropylmethoxy)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 155883430
N-[[4-chloro-3-[4-[5-(cyclopropylmethoxy)pyrazin-2-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide
CID 155883504

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-3-[4-(5-fluoro-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[2-fluoro-3-[4-(5-fluoro-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (CID 155883475) is N-[[2-fluoro-3-[4-(5-fluoro-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[2-fluoro-3-[4-(5-fluoro-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[2-fluoro-3-[4-(5-fluoro-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(c3cncc(F)c3)N2)c1F.
What is the InChIKey of N-[[2-fluoro-3-[4-(5-fluoro-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The InChIKey is DXRINHDUBSREAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N4O2/c1-10(2)20(32)28-8-11-3-4-14(21(24,25)26)17(18(11)23)19-29-15(6-16(31)30-19)12-5-13(22)9-27-7-12/h3-5,7,9-10,15,19,29H,6,8H2,1-2H3,(H,28,32)(H,30,31).
What are the key properties of N-[[2-fluoro-3-[4-(5-fluoro-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
N-[[2-fluoro-3-[4-(5-fluoro-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 456.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-3-[4-(5-fluoro-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).