(3R,4R)-4-(hydroxymethyl)-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-ol

C22H21F3N4O2 — CID 156866330

IUPAC(3R,4R)-4-(hydroxymethyl)-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-ol
SMILESOC[C@H]1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)nc(-c3cccnc3)n2)C[C@@H]1O
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)17-5-3-14(4-6-17)18-10-20(29-9-7-16(13-30)19(31)12-29)28-21(27-18)15-2-1-8-26-11-15/h1-6,8,10-11,16,19,30-31H,7,9,12-13H2/t16-,19+/m1/s1
InChIKeyBVFJUWLIKNOPRH-APWZRJJASA-N
MW430.43 g/mol
LogP3.40
Rot. Bonds4

About (3R,4R)-4-(hydroxymethyl)-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-ol

(3R,4R)-4-(hydroxymethyl)-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 156866330) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is (3R,4R)-4-(hydroxymethyl)-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(hydroxymethyl)-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-ol
PubChem CID156866330
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name(3R,4R)-4-(hydroxymethyl)-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-ol
SMILESOC[C@H]1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)nc(-c3cccnc3)n2)C[C@@H]1O
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)17-5-3-14(4-6-17)18-10-20(29-9-7-16(13-30)19(31)12-29)28-21(27-18)15-2-1-8-26-11-15/h1-6,8,10-11,16,19,30-31H,7,9,12-13H2/t16-,19+/m1/s1
InChIKeyBVFJUWLIKNOPRH-APWZRJJASA-N
XLogP3.40
TPSA82.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(hydroxymethyl)-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-(hydroxymethyl)-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-ol (CID 156866330) is (3R,4R)-4-(hydroxymethyl)-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(hydroxymethyl)-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-(hydroxymethyl)-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-ol is OC[C@H]1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)nc(-c3cccnc3)n2)C[C@@H]1O.
What is the InChIKey of (3R,4R)-4-(hydroxymethyl)-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is BVFJUWLIKNOPRH-APWZRJJASA-N. The full InChI is InChI=1S/C22H21F3N4O2/c23-22(24,25)17-5-3-14(4-6-17)18-10-20(29-9-7-16(13-30)19(31)12-29)28-21(27-18)15-2-1-8-26-11-15/h1-6,8,10-11,16,19,30-31H,7,9,12-13H2/t16-,19+/m1/s1.
What are the key properties of (3R,4R)-4-(hydroxymethyl)-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-ol?
(3R,4R)-4-(hydroxymethyl)-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 430.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(hydroxymethyl)-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 156866330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).