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

C20H21ClF3N3O2S — CID 155883266

IUPACN-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)thiophen-2-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(C(F)(F)F)s3)N2)c1
InChIInChI=1S/C20H21ClF3N3O2S/c1-10(2)19(29)25-9-11-3-4-13(21)12(7-11)18-26-14(8-17(28)27-18)15-5-6-16(30-15)20(22,23)24/h3-7,10,14,18,26H,8-9H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyQKQSXGBBLISMMZ-UHFFFAOYSA-N
MW459.92 g/mol
LogP4.54
Rot. Bonds5

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

N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)thiophen-2-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 155883266) has the molecular formula C20H21ClF3N3O2S and a molecular weight of 459.92 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)thiophen-2-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)thiophen-2-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID155883266
Molecular FormulaC20H21ClF3N3O2S
Molecular Weight459.92 g/mol
Exact Mass459.10
IUPAC NameN-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)thiophen-2-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(C(F)(F)F)s3)N2)c1
InChIInChI=1S/C20H21ClF3N3O2S/c1-10(2)19(29)25-9-11-3-4-13(21)12(7-11)18-26-14(8-17(28)27-18)15-5-6-16(30-15)20(22,23)24/h3-7,10,14,18,26H,8-9H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyQKQSXGBBLISMMZ-UHFFFAOYSA-N
XLogP4.54
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.92
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883326
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-[4-(trifluoromethoxy)phenyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883249
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-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-[4-(2-methoxyethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883262
2-methyl-N-[[3-[4-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 155883298
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-(6-butoxypyridazin-3-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 155883434
N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 122363074
N-[[3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-methylphenyl]methyl]-2-methylpropanamide
CID 155883304
N-[[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 155883413

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)thiophen-2-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)thiophen-2-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (CID 155883266) is N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)thiophen-2-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)thiophen-2-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)thiophen-2-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(C(F)(F)F)s3)N2)c1.
What is the InChIKey of N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)thiophen-2-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is QKQSXGBBLISMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O2S/c1-10(2)19(29)25-9-11-3-4-13(21)12(7-11)18-26-14(8-17(28)27-18)15-5-6-16(30-15)20(22,23)24/h3-7,10,14,18,26H,8-9H2,1-2H3,(H,25,29)(H,27,28).
What are the key properties of N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)thiophen-2-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)thiophen-2-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 459.92 g/mol, XLogP of 4.54, 5 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-oxo-6-[5-(trifluoromethyl)thiophen-2-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).