(2S,6S)-2-methyl-6-[3-(oxan-4-yl)-1H-pyrazol-5-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

C21H26F3N3O2 — CID 168826834

IUPAC(2S,6S)-2-methyl-6-[3-(oxan-4-yl)-1H-pyrazol-5-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESC[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cc(C3CCOCC3)n[nH]2)N1
InChIInChI=1S/C21H26F3N3O2/c1-13-11-20(28,15-2-4-16(5-3-15)21(22,23)24)12-19(25-13)18-10-17(26-27-18)14-6-8-29-9-7-14/h2-5,10,13-14,19,25,28H,6-9,11-12H2,1H3,(H,26,27)/t13-,19-,20?/m0/s1
InChIKeyRKCLBSPDAMNRAH-NXAXYOPQSA-N
MW409.45 g/mol
LogP4.02
Rot. Bonds3

About (2S,6S)-2-methyl-6-[3-(oxan-4-yl)-1H-pyrazol-5-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

(2S,6S)-2-methyl-6-[3-(oxan-4-yl)-1H-pyrazol-5-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 168826834) has the molecular formula C21H26F3N3O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is (2S,6S)-2-methyl-6-[3-(oxan-4-yl)-1H-pyrazol-5-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name(2S,6S)-2-methyl-6-[3-(oxan-4-yl)-1H-pyrazol-5-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID168826834
Molecular FormulaC21H26F3N3O2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC Name(2S,6S)-2-methyl-6-[3-(oxan-4-yl)-1H-pyrazol-5-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESC[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cc(C3CCOCC3)n[nH]2)N1
InChIInChI=1S/C21H26F3N3O2/c1-13-11-20(28,15-2-4-16(5-3-15)21(22,23)24)12-19(25-13)18-10-17(26-27-18)14-6-8-29-9-7-14/h2-5,10,13-14,19,25,28H,6-9,11-12H2,1H3,(H,26,27)/t13-,19-,20?/m0/s1
InChIKeyRKCLBSPDAMNRAH-NXAXYOPQSA-N
XLogP4.02
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-methyl-6-[3-(oxan-4-yl)-1H-pyrazol-5-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of (2S,6S)-2-methyl-6-[3-(oxan-4-yl)-1H-pyrazol-5-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (CID 168826834) is (2S,6S)-2-methyl-6-[3-(oxan-4-yl)-1H-pyrazol-5-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for (2S,6S)-2-methyl-6-[3-(oxan-4-yl)-1H-pyrazol-5-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for (2S,6S)-2-methyl-6-[3-(oxan-4-yl)-1H-pyrazol-5-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is C[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cc(C3CCOCC3)n[nH]2)N1.
What is the InChIKey of (2S,6S)-2-methyl-6-[3-(oxan-4-yl)-1H-pyrazol-5-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is RKCLBSPDAMNRAH-NXAXYOPQSA-N. The full InChI is InChI=1S/C21H26F3N3O2/c1-13-11-20(28,15-2-4-16(5-3-15)21(22,23)24)12-19(25-13)18-10-17(26-27-18)14-6-8-29-9-7-14/h2-5,10,13-14,19,25,28H,6-9,11-12H2,1H3,(H,26,27)/t13-,19-,20?/m0/s1.
What are the key properties of (2S,6S)-2-methyl-6-[3-(oxan-4-yl)-1H-pyrazol-5-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
(2S,6S)-2-methyl-6-[3-(oxan-4-yl)-1H-pyrazol-5-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 409.45 g/mol, XLogP of 4.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-methyl-6-[3-(oxan-4-yl)-1H-pyrazol-5-yl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 168826834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).