(2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[(4R)-4-(trifluoromethoxy)oxolan-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol

C31H33F3N2O6 — CID 170792786

IUPAC(2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[(4R)-4-(trifluoromethoxy)oxolan-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol
SMILESC[C@H](OC1CCCCO1)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(OC3COC[C@H]3OC(F)(F)F)cc2)cc1)CO
InChIInChI=1S/C31H33F3N2O6/c1-21(40-29-4-2-3-17-39-29)30-35-15-16-36(30)25(18-37)12-7-22-5-8-23(9-6-22)24-10-13-26(14-11-24)41-27-19-38-20-28(27)42-31(32,33)34/h5-6,8-11,13-16,21,25,27-29,37H,2-4,17-20H2,1H3/t21-,25-,27?,28+,29?/m0/s1
InChIKeyFXDPQOGTYLVNTE-OZVGZIRBSA-N
MW586.61 g/mol
LogP5.42
Rot. Bonds9

About (2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[(4R)-4-(trifluoromethoxy)oxolan-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol

(2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[(4R)-4-(trifluoromethoxy)oxolan-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol (PubChem CID 170792786) has the molecular formula C31H33F3N2O6 and a molecular weight of 586.61 g/mol. Its IUPAC name is (2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[(4R)-4-(trifluoromethoxy)oxolan-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name(2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[(4R)-4-(trifluoromethoxy)oxolan-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol
PubChem CID170792786
Molecular FormulaC31H33F3N2O6
Molecular Weight586.61 g/mol
Exact Mass586.23
IUPAC Name(2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[(4R)-4-(trifluoromethoxy)oxolan-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol
SMILESC[C@H](OC1CCCCO1)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(OC3COC[C@H]3OC(F)(F)F)cc2)cc1)CO
InChIInChI=1S/C31H33F3N2O6/c1-21(40-29-4-2-3-17-39-29)30-35-15-16-36(30)25(18-37)12-7-22-5-8-23(9-6-22)24-10-13-26(14-11-24)41-27-19-38-20-28(27)42-31(32,33)34/h5-6,8-11,13-16,21,25,27-29,37H,2-4,17-20H2,1H3/t21-,25-,27?,28+,29?/m0/s1
InChIKeyFXDPQOGTYLVNTE-OZVGZIRBSA-N
XLogP5.42
TPSA84.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[(4R)-4-(trifluoromethoxy)oxolan-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol with MolForge

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Related Compounds

(2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol
CID 170792596
(2S)-4-[4-[4-(3-methyloxetan-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-yn-1-ol
CID 170792750
(4R)-3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxan-4-ol
CID 170792487
(3S)-5-(4-bromophenyl)-3-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]pent-4-yn-1-ol
CID 170943114
[(2S)-4-(4-bromophenyl)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynyl]carbamic acid
CID 174235084
1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone
CID 170792460
4-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]butane-1,2-diol
CID 174235177
CID 170792683
CID 170792683
CID 177227528
CID 177227528
(3R)-4-[3-fluoro-4-[2-fluoro-4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxolan-3-ol
CID 170792678
N-[(3Z,7S)-8-hydroxy-7-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]octa-1,3-dien-5-yn-4-yl]-2-methylpropane-2-sulfinamide
CID 170792780
4-[4-[4-(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-yn-1-ol
CID 170792737

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[(4R)-4-(trifluoromethoxy)oxolan-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol?
The IUPAC name of (2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[(4R)-4-(trifluoromethoxy)oxolan-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol (CID 170792786) is (2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[(4R)-4-(trifluoromethoxy)oxolan-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for (2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[(4R)-4-(trifluoromethoxy)oxolan-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for (2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[(4R)-4-(trifluoromethoxy)oxolan-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol is C[C@H](OC1CCCCO1)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(OC3COC[C@H]3OC(F)(F)F)cc2)cc1)CO.
What is the InChIKey of (2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[(4R)-4-(trifluoromethoxy)oxolan-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol?
The InChIKey is FXDPQOGTYLVNTE-OZVGZIRBSA-N. The full InChI is InChI=1S/C31H33F3N2O6/c1-21(40-29-4-2-3-17-39-29)30-35-15-16-36(30)25(18-37)12-7-22-5-8-23(9-6-22)24-10-13-26(14-11-24)41-27-19-38-20-28(27)42-31(32,33)34/h5-6,8-11,13-16,21,25,27-29,37H,2-4,17-20H2,1H3/t21-,25-,27?,28+,29?/m0/s1.
What are the key properties of (2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[(4R)-4-(trifluoromethoxy)oxolan-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol?
(2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[(4R)-4-(trifluoromethoxy)oxolan-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol has a molecular weight of 586.61 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[(4R)-4-(trifluoromethoxy)oxolan-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 170792786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).