N-[[4-chloro-3-[4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide

C22H22ClF4N3O3 — CID 155883243

IUPACN-[[4-chloro-3-[4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(OC(F)(F)F)cc3F)N2)c1
InChIInChI=1S/C22H22ClF4N3O3/c1-11(2)21(32)28-10-12-3-6-16(23)15(7-12)20-29-18(9-19(31)30-20)14-5-4-13(8-17(14)24)33-22(25,26)27/h3-8,11,18,20,29H,9-10H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyYHUVJUFJXSDSRV-UHFFFAOYSA-N
MW487.88 g/mol
LogP4.50
Rot. Bonds6

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

N-[[4-chloro-3-[4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 155883243) has the molecular formula C22H22ClF4N3O3 and a molecular weight of 487.88 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID155883243
Molecular FormulaC22H22ClF4N3O3
Molecular Weight487.88 g/mol
Exact Mass487.13
IUPAC NameN-[[4-chloro-3-[4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(OC(F)(F)F)cc3F)N2)c1
InChIInChI=1S/C22H22ClF4N3O3/c1-11(2)21(32)28-10-12-3-6-16(23)15(7-12)20-29-18(9-19(31)30-20)14-5-4-13(8-17(14)24)33-22(25,26)27/h3-8,11,18,20,29H,9-10H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyYHUVJUFJXSDSRV-UHFFFAOYSA-N
XLogP4.50
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.88
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (CID 155883243) is N-[[4-chloro-3-[4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(OC(F)(F)F)cc3F)N2)c1.
What is the InChIKey of N-[[4-chloro-3-[4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is YHUVJUFJXSDSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF4N3O3/c1-11(2)21(32)28-10-12-3-6-16(23)15(7-12)20-29-18(9-19(31)30-20)14-5-4-13(8-17(14)24)33-22(25,26)27/h3-8,11,18,20,29H,9-10H2,1-2H3,(H,28,32)(H,30,31).
What are the key properties of N-[[4-chloro-3-[4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 487.88 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).