1-[2-chloro-3-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione

C22H21ClF2N4O3 — CID 178098888

IUPAC1-[2-chloro-3-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2cccc(-c3ccc(N4CCCN(CC(F)F)C4=O)cc3)c2Cl)C(=O)N1
InChIInChI=1S/C22H21ClF2N4O3/c23-20-16(3-1-4-17(20)29-12-9-19(30)26-21(29)31)14-5-7-15(8-6-14)28-11-2-10-27(22(28)32)13-18(24)25/h1,3-8,18H,2,9-13H2,(H,26,30,31)
InChIKeyKFQTVYNVXOQUFX-UHFFFAOYSA-N
MW462.88 g/mol
LogP4.35
Rot. Bonds5

About 1-[2-chloro-3-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione

1-[2-chloro-3-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 178098888) has the molecular formula C22H21ClF2N4O3 and a molecular weight of 462.88 g/mol. Its IUPAC name is 1-[2-chloro-3-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[2-chloro-3-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione
PubChem CID178098888
Molecular FormulaC22H21ClF2N4O3
Molecular Weight462.88 g/mol
Exact Mass462.13
IUPAC Name1-[2-chloro-3-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2cccc(-c3ccc(N4CCCN(CC(F)F)C4=O)cc3)c2Cl)C(=O)N1
InChIInChI=1S/C22H21ClF2N4O3/c23-20-16(3-1-4-17(20)29-12-9-19(30)26-21(29)31)14-5-7-15(8-6-14)28-11-2-10-27(22(28)32)13-18(24)25/h1,3-8,18H,2,9-13H2,(H,26,30,31)
InChIKeyKFQTVYNVXOQUFX-UHFFFAOYSA-N
XLogP4.35
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.88
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[2-chloro-3-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione (CID 178098888) is 1-[2-chloro-3-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[2-chloro-3-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[2-chloro-3-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione is O=C1CCN(c2cccc(-c3ccc(N4CCCN(CC(F)F)C4=O)cc3)c2Cl)C(=O)N1.
What is the InChIKey of 1-[2-chloro-3-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is KFQTVYNVXOQUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4O3/c23-20-16(3-1-4-17(20)29-12-9-19(30)26-21(29)31)14-5-7-15(8-6-14)28-11-2-10-27(22(28)32)13-18(24)25/h1,3-8,18H,2,9-13H2,(H,26,30,31).
What are the key properties of 1-[2-chloro-3-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione?
1-[2-chloro-3-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 462.88 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-3-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]phenyl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178098888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).