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

C21H22ClF2N3O2 — CID 155883250

IUPACN-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(F)cc3F)N2)c1
InChIInChI=1S/C21H22ClF2N3O2/c1-11(2)21(29)25-10-12-3-6-16(22)15(7-12)20-26-18(9-19(28)27-20)14-5-4-13(23)8-17(14)24/h3-8,11,18,20,26H,9-10H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyXQPFQTLTXITUGB-UHFFFAOYSA-N
MW421.88 g/mol
LogP3.74
Rot. Bonds5

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

N-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 155883250) has the molecular formula C21H22ClF2N3O2 and a molecular weight of 421.88 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID155883250
Molecular FormulaC21H22ClF2N3O2
Molecular Weight421.88 g/mol
Exact Mass421.14
IUPAC NameN-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(F)cc3F)N2)c1
InChIInChI=1S/C21H22ClF2N3O2/c1-11(2)21(29)25-10-12-3-6-16(22)15(7-12)20-26-18(9-19(28)27-20)14-5-4-13(23)8-17(14)24/h3-8,11,18,20,26H,9-10H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyXQPFQTLTXITUGB-UHFFFAOYSA-N
XLogP3.74
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide with MolForge

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Related Compounds

N-((1S)-3-(4-(2-(4-chlorophenyl)-N-ethylacetamido)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44590633
N-(1-benzylpiperidin-4-yl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 17173959
N-((S)-1-(2-(1-((3R,4S)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine-4-carbonyl)piperidin-4-yl)-5-chlorophenyl)propyl)acetamide
CID 11555886
1-benzyl-3-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 57889141
US10676446, Example 163
CID 155818427
US10710967, Example 1
CID 155883228
US10710967, Example 21
CID 155883246
US10710967, Example 37
CID 155883261
US10710967, Example 223
CID 155883440
3-(carbamoylamino)-3-(2-chlorophenyl)-N-(3-phenylpropyl)propanamide
CID 4878036
1-(4-chlorobenzoyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
CID 16292925
N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2-chloro-4-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
CID 16725558

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (CID 155883250) is N-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(F)cc3F)N2)c1.
What is the InChIKey of N-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is XQPFQTLTXITUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N3O2/c1-11(2)21(29)25-10-12-3-6-16(22)15(7-12)20-26-18(9-19(28)27-20)14-5-4-13(23)8-17(14)24/h3-8,11,18,20,26H,9-10H2,1-2H3,(H,25,29)(H,27,28).
What are the key properties of N-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 421.88 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-(2,4-difluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).