4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide

C23H23F4N7O3 — CID 72948845

IUPAC4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide
SMILESC[C@H]1COCCN1c1nc(Oc2ccc(C(=O)N(C)C)cc2F)nc(-c2cnc(N)cc2C(F)(F)F)n1
InChIInChI=1S/C23H23F4N7O3/c1-12-11-36-7-6-34(12)21-30-19(14-10-29-18(28)9-15(14)23(25,26)27)31-22(32-21)37-17-5-4-13(8-16(17)24)20(35)33(2)3/h4-5,8-10,12H,6-7,11H2,1-3H3,(H2,28,29)/t12-/m0/s1
InChIKeyYMJFVDWUPSQVOM-LBPRGKRZSA-N
MW521.48 g/mol
LogP3.39
Rot. Bonds5

About 4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide

4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide (PubChem CID 72948845) has the molecular formula C23H23F4N7O3 and a molecular weight of 521.48 g/mol. Its IUPAC name is 4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide
PubChem CID72948845
Molecular FormulaC23H23F4N7O3
Molecular Weight521.48 g/mol
Exact Mass521.18
IUPAC Name4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide
SMILESC[C@H]1COCCN1c1nc(Oc2ccc(C(=O)N(C)C)cc2F)nc(-c2cnc(N)cc2C(F)(F)F)n1
InChIInChI=1S/C23H23F4N7O3/c1-12-11-36-7-6-34(12)21-30-19(14-10-29-18(28)9-15(14)23(25,26)27)31-22(32-21)37-17-5-4-13(8-16(17)24)20(35)33(2)3/h4-5,8-10,12H,6-7,11H2,1-3H3,(H2,28,29)/t12-/m0/s1
InChIKeyYMJFVDWUPSQVOM-LBPRGKRZSA-N
XLogP3.39
TPSA119.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide (CID 72948845) is 4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide is C[C@H]1COCCN1c1nc(Oc2ccc(C(=O)N(C)C)cc2F)nc(-c2cnc(N)cc2C(F)(F)F)n1.
What is the InChIKey of 4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide?
The InChIKey is YMJFVDWUPSQVOM-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H23F4N7O3/c1-12-11-36-7-6-34(12)21-30-19(14-10-29-18(28)9-15(14)23(25,26)27)31-22(32-21)37-17-5-4-13(8-16(17)24)20(35)33(2)3/h4-5,8-10,12H,6-7,11H2,1-3H3,(H2,28,29)/t12-/m0/s1.
What are the key properties of 4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide?
4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide has a molecular weight of 521.48 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 72948845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).