(2S,4S,6S)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methyl-6-(1-methyltriazol-4-yl)-1-propylpiperidin-4-ol

C19H25F3N4O2 — CID 170110962

IUPAC(2S,4S,6S)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methyl-6-(1-methyltriazol-4-yl)-1-propylpiperidin-4-ol
SMILESCCCN1[C@@H](C)C[C@@](O)(c2ccc(C(F)(F)F)c(O)c2)C[C@H]1c1cn(C)nn1
InChIInChI=1S/C19H25F3N4O2/c1-4-7-26-12(2)9-18(28,10-16(26)15-11-25(3)24-23-15)13-5-6-14(17(27)8-13)19(20,21)22/h5-6,8,11-12,16,27-28H,4,7,9-10H2,1-3H3/t12-,16-,18-/m0/s1
InChIKeySXSPOJQLLWABNP-IWEFOYFVSA-N
MW398.43 g/mol
LogP3.36
Rot. Bonds4

About (2S,4S,6S)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methyl-6-(1-methyltriazol-4-yl)-1-propylpiperidin-4-ol

(2S,4S,6S)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methyl-6-(1-methyltriazol-4-yl)-1-propylpiperidin-4-ol (PubChem CID 170110962) has the molecular formula C19H25F3N4O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is (2S,4S,6S)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methyl-6-(1-methyltriazol-4-yl)-1-propylpiperidin-4-ol.

Molecular Properties

Compound Name(2S,4S,6S)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methyl-6-(1-methyltriazol-4-yl)-1-propylpiperidin-4-ol
PubChem CID170110962
Molecular FormulaC19H25F3N4O2
Molecular Weight398.43 g/mol
Exact Mass398.19
IUPAC Name(2S,4S,6S)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methyl-6-(1-methyltriazol-4-yl)-1-propylpiperidin-4-ol
SMILESCCCN1[C@@H](C)C[C@@](O)(c2ccc(C(F)(F)F)c(O)c2)C[C@H]1c1cn(C)nn1
InChIInChI=1S/C19H25F3N4O2/c1-4-7-26-12(2)9-18(28,10-16(26)15-11-25(3)24-23-15)13-5-6-14(17(27)8-13)19(20,21)22/h5-6,8,11-12,16,27-28H,4,7,9-10H2,1-3H3/t12-,16-,18-/m0/s1
InChIKeySXSPOJQLLWABNP-IWEFOYFVSA-N
XLogP3.36
TPSA74.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methyl-6-(1-methyltriazol-4-yl)-1-propylpiperidin-4-ol?
The IUPAC name of (2S,4S,6S)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methyl-6-(1-methyltriazol-4-yl)-1-propylpiperidin-4-ol (CID 170110962) is (2S,4S,6S)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methyl-6-(1-methyltriazol-4-yl)-1-propylpiperidin-4-ol.
What is the SMILES notation for (2S,4S,6S)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methyl-6-(1-methyltriazol-4-yl)-1-propylpiperidin-4-ol?
The canonical SMILES for (2S,4S,6S)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methyl-6-(1-methyltriazol-4-yl)-1-propylpiperidin-4-ol is CCCN1[C@@H](C)C[C@@](O)(c2ccc(C(F)(F)F)c(O)c2)C[C@H]1c1cn(C)nn1.
What is the InChIKey of (2S,4S,6S)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methyl-6-(1-methyltriazol-4-yl)-1-propylpiperidin-4-ol?
The InChIKey is SXSPOJQLLWABNP-IWEFOYFVSA-N. The full InChI is InChI=1S/C19H25F3N4O2/c1-4-7-26-12(2)9-18(28,10-16(26)15-11-25(3)24-23-15)13-5-6-14(17(27)8-13)19(20,21)22/h5-6,8,11-12,16,27-28H,4,7,9-10H2,1-3H3/t12-,16-,18-/m0/s1.
What are the key properties of (2S,4S,6S)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methyl-6-(1-methyltriazol-4-yl)-1-propylpiperidin-4-ol?
(2S,4S,6S)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methyl-6-(1-methyltriazol-4-yl)-1-propylpiperidin-4-ol has a molecular weight of 398.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-2-methyl-6-(1-methyltriazol-4-yl)-1-propylpiperidin-4-ol is sourced from PubChem (CID 170110962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).