(3-morpholin-4-ylpiperidin-1-yl)-[4-[[4-[6-(trifluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone

C27H26F6N6O3 — CID 127025207

IUPAC(3-morpholin-4-ylpiperidin-1-yl)-[4-[[4-[6-(trifluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESO=C(c1ccc(Nc2ncc(C(F)(F)F)c(-c3ccc(OC(F)(F)F)nc3)n2)cc1)N1CCCC(N2CCOCC2)C1
InChIInChI=1S/C27H26F6N6O3/c28-26(29,30)21-15-35-25(37-23(21)18-5-8-22(34-14-18)42-27(31,32)33)36-19-6-3-17(4-7-19)24(40)39-9-1-2-20(16-39)38-10-12-41-13-11-38/h3-8,14-15,20H,1-2,9-13,16H2,(H,35,36,37)
InChIKeyIXHXCHMOQLETPH-UHFFFAOYSA-N
MW596.53 g/mol
LogP5.14
Rot. Bonds6

About (3-morpholin-4-ylpiperidin-1-yl)-[4-[[4-[6-(trifluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone

(3-morpholin-4-ylpiperidin-1-yl)-[4-[[4-[6-(trifluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 127025207) has the molecular formula C27H26F6N6O3 and a molecular weight of 596.53 g/mol. Its IUPAC name is (3-morpholin-4-ylpiperidin-1-yl)-[4-[[4-[6-(trifluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name(3-morpholin-4-ylpiperidin-1-yl)-[4-[[4-[6-(trifluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID127025207
Molecular FormulaC27H26F6N6O3
Molecular Weight596.53 g/mol
Exact Mass596.20
IUPAC Name(3-morpholin-4-ylpiperidin-1-yl)-[4-[[4-[6-(trifluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESO=C(c1ccc(Nc2ncc(C(F)(F)F)c(-c3ccc(OC(F)(F)F)nc3)n2)cc1)N1CCCC(N2CCOCC2)C1
InChIInChI=1S/C27H26F6N6O3/c28-26(29,30)21-15-35-25(37-23(21)18-5-8-22(34-14-18)42-27(31,32)33)36-19-6-3-17(4-7-19)24(40)39-9-1-2-20(16-39)38-10-12-41-13-11-38/h3-8,14-15,20H,1-2,9-13,16H2,(H,35,36,37)
InChIKeyIXHXCHMOQLETPH-UHFFFAOYSA-N
XLogP5.14
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-morpholin-4-ylpiperidin-1-yl)-[4-[[4-[6-(trifluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The IUPAC name of (3-morpholin-4-ylpiperidin-1-yl)-[4-[[4-[6-(trifluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone (CID 127025207) is (3-morpholin-4-ylpiperidin-1-yl)-[4-[[4-[6-(trifluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for (3-morpholin-4-ylpiperidin-1-yl)-[4-[[4-[6-(trifluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The canonical SMILES for (3-morpholin-4-ylpiperidin-1-yl)-[4-[[4-[6-(trifluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone is O=C(c1ccc(Nc2ncc(C(F)(F)F)c(-c3ccc(OC(F)(F)F)nc3)n2)cc1)N1CCCC(N2CCOCC2)C1.
What is the InChIKey of (3-morpholin-4-ylpiperidin-1-yl)-[4-[[4-[6-(trifluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is IXHXCHMOQLETPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6N6O3/c28-26(29,30)21-15-35-25(37-23(21)18-5-8-22(34-14-18)42-27(31,32)33)36-19-6-3-17(4-7-19)24(40)39-9-1-2-20(16-39)38-10-12-41-13-11-38/h3-8,14-15,20H,1-2,9-13,16H2,(H,35,36,37).
What are the key properties of (3-morpholin-4-ylpiperidin-1-yl)-[4-[[4-[6-(trifluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
(3-morpholin-4-ylpiperidin-1-yl)-[4-[[4-[6-(trifluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 596.53 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-morpholin-4-ylpiperidin-1-yl)-[4-[[4-[6-(trifluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 127025207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).