(3S,4S)-4-(pyrimidin-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol

C15H16F3N5O — CID 164637247

IUPAC(3S,4S)-4-(pyrimidin-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol
SMILESO[C@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@@H]1Nc1ncccn1
InChIInChI=1S/C15H16F3N5O/c16-15(17,18)10-2-3-13(21-8-10)23-7-4-11(12(24)9-23)22-14-19-5-1-6-20-14/h1-3,5-6,8,11-12,24H,4,7,9H2,(H,19,20,22)/t11-,12-/m0/s1
InChIKeyZILXXJKNWBVERE-RYUDHWBXSA-N
MW339.32 g/mol
LogP1.94
Rot. Bonds3

About (3S,4S)-4-(pyrimidin-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol

(3S,4S)-4-(pyrimidin-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol (PubChem CID 164637247) has the molecular formula C15H16F3N5O and a molecular weight of 339.32 g/mol. Its IUPAC name is (3S,4S)-4-(pyrimidin-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(pyrimidin-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol
PubChem CID164637247
Molecular FormulaC15H16F3N5O
Molecular Weight339.32 g/mol
Exact Mass339.13
IUPAC Name(3S,4S)-4-(pyrimidin-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol
SMILESO[C@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@@H]1Nc1ncccn1
InChIInChI=1S/C15H16F3N5O/c16-15(17,18)10-2-3-13(21-8-10)23-7-4-11(12(24)9-23)22-14-19-5-1-6-20-14/h1-3,5-6,8,11-12,24H,4,7,9H2,(H,19,20,22)/t11-,12-/m0/s1
InChIKeyZILXXJKNWBVERE-RYUDHWBXSA-N
XLogP1.94
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(pyrimidin-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(pyrimidin-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol (CID 164637247) is (3S,4S)-4-(pyrimidin-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(pyrimidin-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(pyrimidin-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol is O[C@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@@H]1Nc1ncccn1.
What is the InChIKey of (3S,4S)-4-(pyrimidin-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol?
The InChIKey is ZILXXJKNWBVERE-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H16F3N5O/c16-15(17,18)10-2-3-13(21-8-10)23-7-4-11(12(24)9-23)22-14-19-5-1-6-20-14/h1-3,5-6,8,11-12,24H,4,7,9H2,(H,19,20,22)/t11-,12-/m0/s1.
What are the key properties of (3S,4S)-4-(pyrimidin-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol?
(3S,4S)-4-(pyrimidin-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol has a molecular weight of 339.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(pyrimidin-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol is sourced from PubChem (CID 164637247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).