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

C20H21ClF3N5O2 — CID 155883326

IUPACN-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3cnc(C(F)(F)F)nc3)N2)c1
InChIInChI=1S/C20H21ClF3N5O2/c1-10(2)18(31)25-7-11-3-4-14(21)13(5-11)17-28-15(6-16(30)29-17)12-8-26-19(27-9-12)20(22,23)24/h3-5,8-10,15,17,28H,6-7H2,1-2H3,(H,25,31)(H,29,30)
InChIKeyWASGWFILFIITRO-UHFFFAOYSA-N
MW455.87 g/mol
LogP3.27
Rot. Bonds5

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

N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 155883326) has the molecular formula C20H21ClF3N5O2 and a molecular weight of 455.87 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID155883326
Molecular FormulaC20H21ClF3N5O2
Molecular Weight455.87 g/mol
Exact Mass455.13
IUPAC NameN-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3cnc(C(F)(F)F)nc3)N2)c1
InChIInChI=1S/C20H21ClF3N5O2/c1-10(2)18(31)25-7-11-3-4-14(21)13(5-11)17-28-15(6-16(30)29-17)12-8-26-19(27-9-12)20(22,23)24/h3-5,8-10,15,17,28H,6-7H2,1-2H3,(H,25,31)(H,29,30)
InChIKeyWASGWFILFIITRO-UHFFFAOYSA-N
XLogP3.27
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.87
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-oxo-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883416
N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)thiophen-2-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883266
N-[[4-chloro-3-[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883249
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-(3-fluoro-4-methylphenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883261
N-[[4-chloro-3-[4-[4-(2-methoxyethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883262
2-methyl-N-[[3-[4-(5-methyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 155883349
N-[[4-chloro-3-[4-[6-[(6-methyl-2-pyridinyl)methoxy]-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883357
N-[[4-chloro-3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 155883278
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-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-methylphenyl]methyl]-2-methylpropanamide
CID 155883303

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (CID 155883326) is N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3cnc(C(F)(F)F)nc3)N2)c1.
What is the InChIKey of N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is WASGWFILFIITRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N5O2/c1-10(2)18(31)25-7-11-3-4-14(21)13(5-11)17-28-15(6-16(30)29-17)12-8-26-19(27-9-12)20(22,23)24/h3-5,8-10,15,17,28H,6-7H2,1-2H3,(H,25,31)(H,29,30).
What are the key properties of N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 455.87 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).