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

C21H22ClF3N4O2 — CID 155883416

IUPACN-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3cncc(C(F)(F)F)c3)N2)c1
InChIInChI=1S/C21H22ClF3N4O2/c1-11(2)20(31)27-8-12-3-4-16(22)15(5-12)19-28-17(7-18(30)29-19)13-6-14(10-26-9-13)21(23,24)25/h3-6,9-11,17,19,28H,7-8H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyNYVSVUBEWWLUJQ-UHFFFAOYSA-N
MW454.88 g/mol
LogP3.88
Rot. Bonds5

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

N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 155883416) has the molecular formula C21H22ClF3N4O2 and a molecular weight of 454.88 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID155883416
Molecular FormulaC21H22ClF3N4O2
Molecular Weight454.88 g/mol
Exact Mass454.14
IUPAC NameN-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3cncc(C(F)(F)F)c3)N2)c1
InChIInChI=1S/C21H22ClF3N4O2/c1-11(2)20(31)27-8-12-3-4-16(22)15(5-12)19-28-17(7-18(30)29-19)13-6-14(10-26-9-13)21(23,24)25/h3-6,9-11,17,19,28H,7-8H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyNYVSVUBEWWLUJQ-UHFFFAOYSA-N
XLogP3.88
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.88
LogP ≤ 53.88
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-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883273
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-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
N-[[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 155883413
N-[[4-chloro-3-[4-(3-fluoro-4-methylphenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883261
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-[4-(2-methoxyethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883262
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-(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-[5-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (CID 155883416) is N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3cncc(C(F)(F)F)c3)N2)c1.
What is the InChIKey of N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is NYVSVUBEWWLUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O2/c1-11(2)20(31)27-8-12-3-4-16(22)15(5-12)19-28-17(7-18(30)29-19)13-6-14(10-26-9-13)21(23,24)25/h3-6,9-11,17,19,28H,7-8H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 454.88 g/mol, XLogP of 3.88, 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)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).