(2R)-1-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol

C20H26F3N3O2 — CID 97087124

IUPAC(2R)-1-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol
SMILESCn1ccnc1[C@@H](O)C1CCN(C[C@](C)(O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H26F3N3O2/c1-19(28,15-4-3-5-16(12-15)20(21,22)23)13-26-9-6-14(7-10-26)17(27)18-24-8-11-25(18)2/h3-5,8,11-12,14,17,27-28H,6-7,9-10,13H2,1-2H3/t17-,19-/m0/s1
InChIKeyHRQHKFVPHVCDEA-HKUYNNGSSA-N
MW397.44 g/mol
LogP3.09
Rot. Bonds5

About (2R)-1-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol

(2R)-1-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol (PubChem CID 97087124) has the molecular formula C20H26F3N3O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is (2R)-1-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol
PubChem CID97087124
Molecular FormulaC20H26F3N3O2
Molecular Weight397.44 g/mol
Exact Mass397.20
IUPAC Name(2R)-1-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol
SMILESCn1ccnc1[C@@H](O)C1CCN(C[C@](C)(O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H26F3N3O2/c1-19(28,15-4-3-5-16(12-15)20(21,22)23)13-26-9-6-14(7-10-26)17(27)18-24-8-11-25(18)2/h3-5,8,11-12,14,17,27-28H,6-7,9-10,13H2,1-2H3/t17-,19-/m0/s1
InChIKeyHRQHKFVPHVCDEA-HKUYNNGSSA-N
XLogP3.09
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-(1-methylimidazol-2-yl)-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methanol
CID 99639116
(R)-[1-[[3-(3-fluorophenyl)phenyl]methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 28641905
(1S)-1-(4-fluorophenyl)-2-[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanol
CID 97092115
(R)-[1-[(5-tert-butylthiophen-2-yl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 124516622
(S)-[1-[3-(furan-2-yl)propyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 124757025
(R)-(1-methylimidazol-2-yl)-(1-propan-2-ylpiperidin-4-yl)methanol
CID 176633384
[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 77078802
6-[[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid
CID 99928460
[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 133395761
(1-methylimidazol-2-yl)-[1-[2-(3-methylpyrazol-1-yl)ethyl]piperidin-4-yl]methanol
CID 45228146
(2S)-1-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 95343607
(2R)-1-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 95343608

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol?
The IUPAC name of (2R)-1-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol (CID 97087124) is (2R)-1-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol?
The canonical SMILES for (2R)-1-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol is Cn1ccnc1[C@@H](O)C1CCN(C[C@](C)(O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2R)-1-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol?
The InChIKey is HRQHKFVPHVCDEA-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H26F3N3O2/c1-19(28,15-4-3-5-16(12-15)20(21,22)23)13-26-9-6-14(7-10-26)17(27)18-24-8-11-25(18)2/h3-5,8,11-12,14,17,27-28H,6-7,9-10,13H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of (2R)-1-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol?
(2R)-1-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol has a molecular weight of 397.44 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol is sourced from PubChem (CID 97087124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).