(3S,5R)-4-[4-[4-(difluoromethyl)-3-pyridinyl]-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine

C21H28F2N6O2 — CID 121334413

IUPAC(3S,5R)-4-[4-[4-(difluoromethyl)-3-pyridinyl]-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine
SMILESC[C@@H]1COC[C@H](C)N1c1nc(-c2cnccc2C(F)F)nc(N2[C@H](C)COC[C@@H]2C)n1
InChIInChI=1S/C21H28F2N6O2/c1-12-8-30-9-13(2)28(12)20-25-19(17-7-24-6-5-16(17)18(22)23)26-21(27-20)29-14(3)10-31-11-15(29)4/h5-7,12-15,18H,8-11H2,1-4H3/t12-,13+,14-,15+
InChIKeyYWZFEUWTODSMMZ-NMWPEEMBSA-N
MW434.49 g/mol
LogP3.10
Rot. Bonds4

About (3S,5R)-4-[4-[4-(difluoromethyl)-3-pyridinyl]-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine

(3S,5R)-4-[4-[4-(difluoromethyl)-3-pyridinyl]-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine (PubChem CID 121334413) has the molecular formula C21H28F2N6O2 and a molecular weight of 434.49 g/mol. Its IUPAC name is (3S,5R)-4-[4-[4-(difluoromethyl)-3-pyridinyl]-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine.

Molecular Properties

Compound Name(3S,5R)-4-[4-[4-(difluoromethyl)-3-pyridinyl]-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine
PubChem CID121334413
Molecular FormulaC21H28F2N6O2
Molecular Weight434.49 g/mol
Exact Mass434.22
IUPAC Name(3S,5R)-4-[4-[4-(difluoromethyl)-3-pyridinyl]-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine
SMILESC[C@@H]1COC[C@H](C)N1c1nc(-c2cnccc2C(F)F)nc(N2[C@H](C)COC[C@@H]2C)n1
InChIInChI=1S/C21H28F2N6O2/c1-12-8-30-9-13(2)28(12)20-25-19(17-7-24-6-5-16(17)18(22)23)26-21(27-20)29-14(3)10-31-11-15(29)4/h5-7,12-15,18H,8-11H2,1-4H3/t12-,13+,14-,15+
InChIKeyYWZFEUWTODSMMZ-NMWPEEMBSA-N
XLogP3.10
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3S,5R)-4-[4-[4-(difluoromethyl)-3-pyridinyl]-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-4-[4-[4-(difluoromethyl)-3-pyridinyl]-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine?
The IUPAC name of (3S,5R)-4-[4-[4-(difluoromethyl)-3-pyridinyl]-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine (CID 121334413) is (3S,5R)-4-[4-[4-(difluoromethyl)-3-pyridinyl]-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine.
What is the SMILES notation for (3S,5R)-4-[4-[4-(difluoromethyl)-3-pyridinyl]-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine?
The canonical SMILES for (3S,5R)-4-[4-[4-(difluoromethyl)-3-pyridinyl]-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine is C[C@@H]1COC[C@H](C)N1c1nc(-c2cnccc2C(F)F)nc(N2[C@H](C)COC[C@@H]2C)n1.
What is the InChIKey of (3S,5R)-4-[4-[4-(difluoromethyl)-3-pyridinyl]-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine?
The InChIKey is YWZFEUWTODSMMZ-NMWPEEMBSA-N. The full InChI is InChI=1S/C21H28F2N6O2/c1-12-8-30-9-13(2)28(12)20-25-19(17-7-24-6-5-16(17)18(22)23)26-21(27-20)29-14(3)10-31-11-15(29)4/h5-7,12-15,18H,8-11H2,1-4H3/t12-,13+,14-,15+.
What are the key properties of (3S,5R)-4-[4-[4-(difluoromethyl)-3-pyridinyl]-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine?
(3S,5R)-4-[4-[4-(difluoromethyl)-3-pyridinyl]-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine has a molecular weight of 434.49 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-4-[4-[4-(difluoromethyl)-3-pyridinyl]-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine is sourced from PubChem (CID 121334413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).