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

C22H23ClF4N4O2 — CID 155883519

IUPACN-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(CC(F)(F)F)cn3)N2)c1F
InChIInChI=1S/C22H23ClF4N4O2/c1-11(2)21(33)29-10-13-4-5-14(23)18(19(13)24)20-30-16(7-17(32)31-20)15-6-3-12(9-28-15)8-22(25,26)27/h3-6,9,11,16,20,30H,7-8,10H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyWCUYFOFDXSGADX-UHFFFAOYSA-N
MW486.90 g/mol
LogP4.10
Rot. Bonds6

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

N-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 155883519) has the molecular formula C22H23ClF4N4O2 and a molecular weight of 486.90 g/mol. Its IUPAC name is N-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID155883519
Molecular FormulaC22H23ClF4N4O2
Molecular Weight486.90 g/mol
Exact Mass486.14
IUPAC NameN-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(CC(F)(F)F)cn3)N2)c1F
InChIInChI=1S/C22H23ClF4N4O2/c1-11(2)21(33)29-10-13-4-5-14(23)18(19(13)24)20-30-16(7-17(32)31-20)15-6-3-12(9-28-15)8-22(25,26)27/h3-6,9,11,16,20,30H,7-8,10H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyWCUYFOFDXSGADX-UHFFFAOYSA-N
XLogP4.10
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.90
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (CID 155883519) is N-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(CC(F)(F)F)cn3)N2)c1F.
What is the InChIKey of N-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is WCUYFOFDXSGADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF4N4O2/c1-11(2)21(33)29-10-13-4-5-14(23)18(19(13)24)20-30-16(7-17(32)31-20)15-6-3-12(9-28-15)8-22(25,26)27/h3-6,9,11,16,20,30H,7-8,10H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of N-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 486.90 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).