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

C22H23ClF3N3O2 — CID 155883246

IUPACN-[[4-chloro-3-[4-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(C(F)(F)F)cc3)N2)c1
InChIInChI=1S/C22H23ClF3N3O2/c1-12(2)21(31)27-11-13-3-8-17(23)16(9-13)20-28-18(10-19(30)29-20)14-4-6-15(7-5-14)22(24,25)26/h3-9,12,18,20,28H,10-11H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyCKDMTVNBVRACNC-UHFFFAOYSA-N
MW453.89 g/mol
LogP4.48
Rot. Bonds5

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

N-[[4-chloro-3-[4-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 155883246) has the molecular formula C22H23ClF3N3O2 and a molecular weight of 453.89 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID155883246
Molecular FormulaC22H23ClF3N3O2
Molecular Weight453.89 g/mol
Exact Mass453.14
IUPAC NameN-[[4-chloro-3-[4-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(C(F)(F)F)cc3)N2)c1
InChIInChI=1S/C22H23ClF3N3O2/c1-12(2)21(31)27-11-13-3-8-17(23)16(9-13)20-28-18(10-19(30)29-20)14-4-6-15(7-5-14)22(24,25)26/h3-9,12,18,20,28H,10-11H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyCKDMTVNBVRACNC-UHFFFAOYSA-N
XLogP4.48
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 15983441
2-(4-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]-(4-methylphenyl)methyl]acetamide
CID 71459136
2-(4-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]-[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 71462669
US10676446, Example 163
CID 155818427
US10710967, Example 1
CID 155883228
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
(4R,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-[3-(trifluoromethyl)phenyl]hexahydropyrimidin-2-one
CID 16745554
3-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-chlorophenyl)methyl]-N-piperidin-4-ylpropanamide
CID 44322525
(3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-carboxylic acid 4-[(3-trifluoromethyl-benzoylamino)-methyl]-benzylamide
CID 44325271

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (CID 155883246) is N-[[4-chloro-3-[4-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-oxo-6-[4-(trifluoromethyl)phenyl]-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)cc3)N2)c1.
What is the InChIKey of N-[[4-chloro-3-[4-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is CKDMTVNBVRACNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N3O2/c1-12(2)21(31)27-11-13-3-8-17(23)16(9-13)20-28-18(10-19(30)29-20)14-4-6-15(7-5-14)22(24,25)26/h3-9,12,18,20,28H,10-11H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of N-[[4-chloro-3-[4-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[4-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 453.89 g/mol, XLogP of 4.48, 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-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).