3-[(3R,4S)-4-(dimethylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propan-1-ol

C16H24F3N3O — CID 72878668

IUPAC3-[(3R,4S)-4-(dimethylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propan-1-ol
SMILESCN(C)[C@H]1CCN(c2cccc(C(F)(F)F)n2)C[C@H]1CCCO
InChIInChI=1S/C16H24F3N3O/c1-21(2)13-8-9-22(11-12(13)5-4-10-23)15-7-3-6-14(20-15)16(17,18)19/h3,6-7,12-13,23H,4-5,8-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyLXDDLLYYIPZVLB-OLZOCXBDSA-N
MW331.38 g/mol
LogP2.63
Rot. Bonds5

About 3-[(3R,4S)-4-(dimethylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propan-1-ol

3-[(3R,4S)-4-(dimethylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propan-1-ol (PubChem CID 72878668) has the molecular formula C16H24F3N3O and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-[(3R,4S)-4-(dimethylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(3R,4S)-4-(dimethylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propan-1-ol
PubChem CID72878668
Molecular FormulaC16H24F3N3O
Molecular Weight331.38 g/mol
Exact Mass331.19
IUPAC Name3-[(3R,4S)-4-(dimethylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propan-1-ol
SMILESCN(C)[C@H]1CCN(c2cccc(C(F)(F)F)n2)C[C@H]1CCCO
InChIInChI=1S/C16H24F3N3O/c1-21(2)13-8-9-22(11-12(13)5-4-10-23)15-7-3-6-14(20-15)16(17,18)19/h3,6-7,12-13,23H,4-5,8-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyLXDDLLYYIPZVLB-OLZOCXBDSA-N
XLogP2.63
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propan-1-ol?
The IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propan-1-ol (CID 72878668) is 3-[(3R,4S)-4-(dimethylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propan-1-ol.
What is the SMILES notation for 3-[(3R,4S)-4-(dimethylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propan-1-ol?
The canonical SMILES for 3-[(3R,4S)-4-(dimethylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propan-1-ol is CN(C)[C@H]1CCN(c2cccc(C(F)(F)F)n2)C[C@H]1CCCO.
What is the InChIKey of 3-[(3R,4S)-4-(dimethylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propan-1-ol?
The InChIKey is LXDDLLYYIPZVLB-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H24F3N3O/c1-21(2)13-8-9-22(11-12(13)5-4-10-23)15-7-3-6-14(20-15)16(17,18)19/h3,6-7,12-13,23H,4-5,8-11H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of 3-[(3R,4S)-4-(dimethylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propan-1-ol?
3-[(3R,4S)-4-(dimethylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propan-1-ol has a molecular weight of 331.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-4-(dimethylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propan-1-ol is sourced from PubChem (CID 72878668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).