(4R)-4-methyl-6-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide

C23H18F3N5O3 — CID 146509074

IUPAC(4R)-4-methyl-6-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
SMILESC[C@@H]1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)F)cc4)cc(-c4cncnc4)c3n21
InChIInChI=1S/C23H18F3N5O3/c1-13-10-33-11-20-30-19-7-14(6-18(21(19)31(13)20)15-8-27-12-28-9-15)22(32)29-16-2-4-17(5-3-16)34-23(24,25)26/h2-9,12-13H,10-11H2,1H3,(H,29,32)/t13-/m1/s1
InChIKeyBJCMKRJHCVZHCV-CYBMUJFWSA-N
MW469.42 g/mol
LogP4.74
Rot. Bonds4

About (4R)-4-methyl-6-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide

(4R)-4-methyl-6-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (PubChem CID 146509074) has the molecular formula C23H18F3N5O3 and a molecular weight of 469.42 g/mol. Its IUPAC name is (4R)-4-methyl-6-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide.

Molecular Properties

Compound Name(4R)-4-methyl-6-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
PubChem CID146509074
Molecular FormulaC23H18F3N5O3
Molecular Weight469.42 g/mol
Exact Mass469.14
IUPAC Name(4R)-4-methyl-6-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
SMILESC[C@@H]1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)F)cc4)cc(-c4cncnc4)c3n21
InChIInChI=1S/C23H18F3N5O3/c1-13-10-33-11-20-30-19-7-14(6-18(21(19)31(13)20)15-8-27-12-28-9-15)22(32)29-16-2-4-17(5-3-16)34-23(24,25)26/h2-9,12-13H,10-11H2,1H3,(H,29,32)/t13-/m1/s1
InChIKeyBJCMKRJHCVZHCV-CYBMUJFWSA-N
XLogP4.74
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R)-4-methyl-6-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-6-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The IUPAC name of (4R)-4-methyl-6-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (CID 146509074) is (4R)-4-methyl-6-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide.
What is the SMILES notation for (4R)-4-methyl-6-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The canonical SMILES for (4R)-4-methyl-6-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is C[C@@H]1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)F)cc4)cc(-c4cncnc4)c3n21.
What is the InChIKey of (4R)-4-methyl-6-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The InChIKey is BJCMKRJHCVZHCV-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H18F3N5O3/c1-13-10-33-11-20-30-19-7-14(6-18(21(19)31(13)20)15-8-27-12-28-9-15)22(32)29-16-2-4-17(5-3-16)34-23(24,25)26/h2-9,12-13H,10-11H2,1H3,(H,29,32)/t13-/m1/s1.
What are the key properties of (4R)-4-methyl-6-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
(4R)-4-methyl-6-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide has a molecular weight of 469.42 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-6-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 146509074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).