1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one

C26H27F3N4O3 — CID 58155026

IUPAC1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one
SMILESCOc1cc(N2CCOCC2)ccc1Nc1cc(Nc2ccccc2CC(C)=O)c(C(F)(F)F)cn1
InChIInChI=1S/C26H27F3N4O3/c1-17(34)13-18-5-3-4-6-21(18)31-23-15-25(30-16-20(23)26(27,28)29)32-22-8-7-19(14-24(22)35-2)33-9-11-36-12-10-33/h3-8,14-16H,9-13H2,1-2H3,(H2,30,31,32)
InChIKeyXILWSNDZYGJKON-UHFFFAOYSA-N
MW500.52 g/mol
LogP5.56
Rot. Bonds8

About 1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one

1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one (PubChem CID 58155026) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one
PubChem CID58155026
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Name1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one
SMILESCOc1cc(N2CCOCC2)ccc1Nc1cc(Nc2ccccc2CC(C)=O)c(C(F)(F)F)cn1
InChIInChI=1S/C26H27F3N4O3/c1-17(34)13-18-5-3-4-6-21(18)31-23-15-25(30-16-20(23)26(27,28)29)32-22-8-7-19(14-24(22)35-2)33-9-11-36-12-10-33/h3-8,14-16H,9-13H2,1-2H3,(H2,30,31,32)
InChIKeyXILWSNDZYGJKON-UHFFFAOYSA-N
XLogP5.56
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one?
The IUPAC name of 1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one (CID 58155026) is 1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one.
What is the SMILES notation for 1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one?
The canonical SMILES for 1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one is COc1cc(N2CCOCC2)ccc1Nc1cc(Nc2ccccc2CC(C)=O)c(C(F)(F)F)cn1.
What is the InChIKey of 1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one?
The InChIKey is XILWSNDZYGJKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-17(34)13-18-5-3-4-6-21(18)31-23-15-25(30-16-20(23)26(27,28)29)32-22-8-7-19(14-24(22)35-2)33-9-11-36-12-10-33/h3-8,14-16H,9-13H2,1-2H3,(H2,30,31,32).
What are the key properties of 1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one?
1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one has a molecular weight of 500.52 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one is sourced from PubChem (CID 58155026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).