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

C22H23ClF4N4O3 — CID 155883386

IUPACN-[[4-chloro-2-fluoro-3-[4-oxo-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(OCC(F)(F)F)nc3)N2)c1F
InChIInChI=1S/C22H23ClF4N4O3/c1-11(2)21(33)29-9-13-3-5-14(23)18(19(13)24)20-30-15(7-16(32)31-20)12-4-6-17(28-8-12)34-10-22(25,26)27/h3-6,8,11,15,20,30H,7,9-10H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyRNGQJUAFQVLTTR-UHFFFAOYSA-N
MW502.90 g/mol
LogP3.94
Rot. Bonds7

About 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

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 (PubChem CID 155883386) has the molecular formula C22H23ClF4N4O3 and a molecular weight of 502.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[4-chloro-2-fluoro-3-[4-oxo-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID155883386
Molecular FormulaC22H23ClF4N4O3
Molecular Weight502.90 g/mol
Exact Mass502.14
IUPAC NameN-[[4-chloro-2-fluoro-3-[4-oxo-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(OCC(F)(F)F)nc3)N2)c1F
InChIInChI=1S/C22H23ClF4N4O3/c1-11(2)21(33)29-9-13-3-5-14(23)18(19(13)24)20-30-15(7-16(32)31-20)12-4-6-17(28-8-12)34-10-22(25,26)27/h3-6,8,11,15,20,30H,7,9-10H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyRNGQJUAFQVLTTR-UHFFFAOYSA-N
XLogP3.94
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.90
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-oxo-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883273
N-[[4-chloro-3-[4-[5-(cyclopropylmethoxy)pyrazin-2-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide
CID 155883504
N-[[4-chloro-3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide
CID 155883390
N-[[4-chloro-3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide
CID 155883471
N-[[2-fluoro-3-[4-(5-fluoro-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 155883475
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-3-[4-oxo-6-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883326
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-(6-ethoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide
CID 155883315
N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883416
2-methyl-N-[[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 155883407

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(OCC(F)(F)F)nc3)N2)c1F.
What is the InChIKey of 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?
The InChIKey is RNGQJUAFQVLTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF4N4O3/c1-11(2)21(33)29-9-13-3-5-14(23)18(19(13)24)20-30-15(7-16(32)31-20)12-4-6-17(28-8-12)34-10-22(25,26)27/h3-6,8,11,15,20,30H,7,9-10H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 502.90 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155883386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).