(3-hydroxypiperidin-1-yl)-[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone

C23H22F3N5O3 — CID 141359102

IUPAC(3-hydroxypiperidin-1-yl)-[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCOc1ccc(-c2nc(Nc3ccc(C(=O)N4CCCC(O)C4)cc3)ncc2C(F)(F)F)cn1
InChIInChI=1S/C23H22F3N5O3/c1-34-19-9-6-15(11-27-19)20-18(23(24,25)26)12-28-22(30-20)29-16-7-4-14(5-8-16)21(33)31-10-2-3-17(32)13-31/h4-9,11-12,17,32H,2-3,10,13H2,1H3,(H,28,29,30)
InChIKeyQWVVUUWYYAQPIH-UHFFFAOYSA-N
MW473.46 g/mol
LogP3.91
Rot. Bonds5

About (3-hydroxypiperidin-1-yl)-[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone

(3-hydroxypiperidin-1-yl)-[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 141359102) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is (3-hydroxypiperidin-1-yl)-[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name(3-hydroxypiperidin-1-yl)-[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID141359102
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Name(3-hydroxypiperidin-1-yl)-[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCOc1ccc(-c2nc(Nc3ccc(C(=O)N4CCCC(O)C4)cc3)ncc2C(F)(F)F)cn1
InChIInChI=1S/C23H22F3N5O3/c1-34-19-9-6-15(11-27-19)20-18(23(24,25)26)12-28-22(30-20)29-16-7-4-14(5-8-16)21(33)31-10-2-3-17(32)13-31/h4-9,11-12,17,32H,2-3,10,13H2,1H3,(H,28,29,30)
InChIKeyQWVVUUWYYAQPIH-UHFFFAOYSA-N
XLogP3.91
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxypiperidin-1-yl)-[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The IUPAC name of (3-hydroxypiperidin-1-yl)-[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone (CID 141359102) is (3-hydroxypiperidin-1-yl)-[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for (3-hydroxypiperidin-1-yl)-[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The canonical SMILES for (3-hydroxypiperidin-1-yl)-[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone is COc1ccc(-c2nc(Nc3ccc(C(=O)N4CCCC(O)C4)cc3)ncc2C(F)(F)F)cn1.
What is the InChIKey of (3-hydroxypiperidin-1-yl)-[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is QWVVUUWYYAQPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3/c1-34-19-9-6-15(11-27-19)20-18(23(24,25)26)12-28-22(30-20)29-16-7-4-14(5-8-16)21(33)31-10-2-3-17(32)13-31/h4-9,11-12,17,32H,2-3,10,13H2,1H3,(H,28,29,30).
What are the key properties of (3-hydroxypiperidin-1-yl)-[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
(3-hydroxypiperidin-1-yl)-[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 473.46 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxypiperidin-1-yl)-[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 141359102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).