N-[[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]propanamide

C21H23ClF2N4O3 — CID 155883347

IUPACN-[[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(OCC(F)F)nc3)N2)c1
InChIInChI=1S/C21H23ClF2N4O3/c1-2-18(29)25-9-12-3-5-15(22)14(7-12)21-27-16(8-19(30)28-21)13-4-6-20(26-10-13)31-11-17(23)24/h3-7,10,16-17,21,27H,2,8-9,11H2,1H3,(H,25,29)(H,28,30)
InChIKeyDVDWADQQJJVJAG-UHFFFAOYSA-N
MW452.89 g/mol
LogP3.25
Rot. Bonds8

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

N-[[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]propanamide (PubChem CID 155883347) has the molecular formula C21H23ClF2N4O3 and a molecular weight of 452.89 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]propanamide
PubChem CID155883347
Molecular FormulaC21H23ClF2N4O3
Molecular Weight452.89 g/mol
Exact Mass452.14
IUPAC NameN-[[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(OCC(F)F)nc3)N2)c1
InChIInChI=1S/C21H23ClF2N4O3/c1-2-18(29)25-9-12-3-5-15(22)14(7-12)21-27-16(8-19(30)28-21)13-4-6-20(26-10-13)31-11-17(23)24/h3-7,10,16-17,21,27H,2,8-9,11H2,1H3,(H,25,29)(H,28,30)
InChIKeyDVDWADQQJJVJAG-UHFFFAOYSA-N
XLogP3.25
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-(6-methoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 155883278
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-[[3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide
CID 155883315
N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883326
N-[[3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-methylphenyl]methyl]-2-methylpropanamide
CID 155883304
N-[[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-methylphenyl]methyl]-2-methylpropanamide
CID 155883303
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-[4-(2-methoxyethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883262
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-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide
CID 137301917

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]propanamide?
The IUPAC name of N-[[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]propanamide (CID 155883347) is N-[[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]propanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]propanamide?
The canonical SMILES for N-[[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]propanamide is CCC(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(OCC(F)F)nc3)N2)c1.
What is the InChIKey of N-[[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]propanamide?
The InChIKey is DVDWADQQJJVJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N4O3/c1-2-18(29)25-9-12-3-5-15(22)14(7-12)21-27-16(8-19(30)28-21)13-4-6-20(26-10-13)31-11-17(23)24/h3-7,10,16-17,21,27H,2,8-9,11H2,1H3,(H,25,29)(H,28,30).
What are the key properties of N-[[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]propanamide?
N-[[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]propanamide has a molecular weight of 452.89 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 155883347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).