[(3S,4S)-3-fluoro-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methanol

C22H20F4N4O — CID 156866164

IUPAC[(3S,4S)-3-fluoro-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methanol
SMILESOC[C@@H]1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)nc(-c3cccnc3)n2)C[C@H]1F
InChIInChI=1S/C22H20F4N4O/c23-18-12-30(9-7-16(18)13-31)20-10-19(14-3-5-17(6-4-14)22(24,25)26)28-21(29-20)15-2-1-8-27-11-15/h1-6,8,10-11,16,18,31H,7,9,12-13H2/t16-,18+/m0/s1
InChIKeyPDIZRJPLJPWKNP-FUHWJXTLSA-N
MW432.42 g/mol
LogP4.38
Rot. Bonds4

About [(3S,4S)-3-fluoro-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methanol

[(3S,4S)-3-fluoro-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methanol (PubChem CID 156866164) has the molecular formula C22H20F4N4O and a molecular weight of 432.42 g/mol. Its IUPAC name is [(3S,4S)-3-fluoro-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-3-fluoro-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methanol
PubChem CID156866164
Molecular FormulaC22H20F4N4O
Molecular Weight432.42 g/mol
Exact Mass432.16
IUPAC Name[(3S,4S)-3-fluoro-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methanol
SMILESOC[C@@H]1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)nc(-c3cccnc3)n2)C[C@H]1F
InChIInChI=1S/C22H20F4N4O/c23-18-12-30(9-7-16(18)13-31)20-10-19(14-3-5-17(6-4-14)22(24,25)26)28-21(29-20)15-2-1-8-27-11-15/h1-6,8,10-11,16,18,31H,7,9,12-13H2/t16-,18+/m0/s1
InChIKeyPDIZRJPLJPWKNP-FUHWJXTLSA-N
XLogP4.38
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-fluoro-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methanol?
The IUPAC name of [(3S,4S)-3-fluoro-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methanol (CID 156866164) is [(3S,4S)-3-fluoro-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methanol.
What is the SMILES notation for [(3S,4S)-3-fluoro-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methanol?
The canonical SMILES for [(3S,4S)-3-fluoro-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methanol is OC[C@@H]1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)nc(-c3cccnc3)n2)C[C@H]1F.
What is the InChIKey of [(3S,4S)-3-fluoro-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methanol?
The InChIKey is PDIZRJPLJPWKNP-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H20F4N4O/c23-18-12-30(9-7-16(18)13-31)20-10-19(14-3-5-17(6-4-14)22(24,25)26)28-21(29-20)15-2-1-8-27-11-15/h1-6,8,10-11,16,18,31H,7,9,12-13H2/t16-,18+/m0/s1.
What are the key properties of [(3S,4S)-3-fluoro-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methanol?
[(3S,4S)-3-fluoro-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methanol has a molecular weight of 432.42 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-fluoro-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 156866164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).