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

C22H22ClFN4O2 — CID 155883440

IUPACN-[[4-chloro-3-[4-(4-cyanophenyl)-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(C#N)cc3)N2)c1F
InChIInChI=1S/C22H22ClFN4O2/c1-12(2)22(30)26-11-15-7-8-16(23)19(20(15)24)21-27-17(9-18(29)28-21)14-5-3-13(10-25)4-6-14/h3-8,12,17,21,27H,9,11H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyGZXKRIWAVRHMPC-UHFFFAOYSA-N
MW428.90 g/mol
LogP3.47
Rot. Bonds5

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

N-[[4-chloro-3-[4-(4-cyanophenyl)-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide (PubChem CID 155883440) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-(4-cyanophenyl)-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-(4-cyanophenyl)-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide
PubChem CID155883440
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC NameN-[[4-chloro-3-[4-(4-cyanophenyl)-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(C#N)cc3)N2)c1F
InChIInChI=1S/C22H22ClFN4O2/c1-12(2)22(30)26-11-15-7-8-16(23)19(20(15)24)21-27-17(9-18(29)28-21)14-5-3-13(10-25)4-6-14/h3-8,12,17,21,27H,9,11H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyGZXKRIWAVRHMPC-UHFFFAOYSA-N
XLogP3.47
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

US10710967, Example 1
CID 155883228
US10710967, Example 21
CID 155883246
US10710967, Example 37
CID 155883261
US10710967, Example 5
CID 155883232
US10710967, Example 10
CID 155883237
US10710967, Example 14
CID 155883241
US10710967, Example 25
CID 155883250
US10710967, Example 29
CID 155883254
US10710967, Example 31
CID 155883256
US10710967, Example 41
CID 155883265
US10710967, Example 44
CID 155883268
US10710967, Example 62
CID 155883286

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-(4-cyanophenyl)-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-(4-cyanophenyl)-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide (CID 155883440) is N-[[4-chloro-3-[4-(4-cyanophenyl)-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-(4-cyanophenyl)-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-(4-cyanophenyl)-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(C#N)cc3)N2)c1F.
What is the InChIKey of N-[[4-chloro-3-[4-(4-cyanophenyl)-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide?
The InChIKey is GZXKRIWAVRHMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c1-12(2)22(30)26-11-15-7-8-16(23)19(20(15)24)21-27-17(9-18(29)28-21)14-5-3-13(10-25)4-6-14/h3-8,12,17,21,27H,9,11H2,1-2H3,(H,26,30)(H,28,29).
What are the key properties of N-[[4-chloro-3-[4-(4-cyanophenyl)-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[4-(4-cyanophenyl)-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide has a molecular weight of 428.90 g/mol, XLogP of 3.47, 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-(4-cyanophenyl)-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).