(2S,6S)-2-[1-(2-hydroxy-3-methoxypropyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

C19H25F3N4O3 — CID 168826634

IUPAC(2S,6S)-2-[1-(2-hydroxy-3-methoxypropyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCOCC(O)Cn1cc([C@@H]2CC(O)(c3ccc(C(F)(F)F)cc3)C[C@H](C)N2)nn1
InChIInChI=1S/C19H25F3N4O3/c1-12-7-18(28,13-3-5-14(6-4-13)19(20,21)22)8-16(23-12)17-10-26(25-24-17)9-15(27)11-29-2/h3-6,10,12,15-16,23,27-28H,7-9,11H2,1-2H3/t12-,15?,16-,18?/m0/s1
InChIKeyFKFHGSNPWCTXDM-MZRXYVNLSA-N
MW414.43 g/mol
LogP2.01
Rot. Bonds6

About (2S,6S)-2-[1-(2-hydroxy-3-methoxypropyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

(2S,6S)-2-[1-(2-hydroxy-3-methoxypropyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 168826634) has the molecular formula C19H25F3N4O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is (2S,6S)-2-[1-(2-hydroxy-3-methoxypropyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name(2S,6S)-2-[1-(2-hydroxy-3-methoxypropyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID168826634
Molecular FormulaC19H25F3N4O3
Molecular Weight414.43 g/mol
Exact Mass414.19
IUPAC Name(2S,6S)-2-[1-(2-hydroxy-3-methoxypropyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCOCC(O)Cn1cc([C@@H]2CC(O)(c3ccc(C(F)(F)F)cc3)C[C@H](C)N2)nn1
InChIInChI=1S/C19H25F3N4O3/c1-12-7-18(28,13-3-5-14(6-4-13)19(20,21)22)8-16(23-12)17-10-26(25-24-17)9-15(27)11-29-2/h3-6,10,12,15-16,23,27-28H,7-9,11H2,1-2H3/t12-,15?,16-,18?/m0/s1
InChIKeyFKFHGSNPWCTXDM-MZRXYVNLSA-N
XLogP2.01
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-[1-(2-hydroxy-3-methoxypropyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of (2S,6S)-2-[1-(2-hydroxy-3-methoxypropyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (CID 168826634) is (2S,6S)-2-[1-(2-hydroxy-3-methoxypropyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for (2S,6S)-2-[1-(2-hydroxy-3-methoxypropyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for (2S,6S)-2-[1-(2-hydroxy-3-methoxypropyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is COCC(O)Cn1cc([C@@H]2CC(O)(c3ccc(C(F)(F)F)cc3)C[C@H](C)N2)nn1.
What is the InChIKey of (2S,6S)-2-[1-(2-hydroxy-3-methoxypropyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is FKFHGSNPWCTXDM-MZRXYVNLSA-N. The full InChI is InChI=1S/C19H25F3N4O3/c1-12-7-18(28,13-3-5-14(6-4-13)19(20,21)22)8-16(23-12)17-10-26(25-24-17)9-15(27)11-29-2/h3-6,10,12,15-16,23,27-28H,7-9,11H2,1-2H3/t12-,15?,16-,18?/m0/s1.
What are the key properties of (2S,6S)-2-[1-(2-hydroxy-3-methoxypropyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
(2S,6S)-2-[1-(2-hydroxy-3-methoxypropyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 414.43 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-[1-(2-hydroxy-3-methoxypropyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 168826634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).