(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

C32H36F3N3O4 — CID 170792596

IUPAC(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
SMILESCC(N1CC(Oc2ccc(-c3ccc(C#C[C@@H](CO)n4ccnc4[C@H](C)OC4CCCCO4)cc3)cc2)C1)C(F)(F)F
InChIInChI=1S/C32H36F3N3O4/c1-22(41-30-5-3-4-18-40-30)31-36-16-17-38(31)27(21-39)13-8-24-6-9-25(10-7-24)26-11-14-28(15-12-26)42-29-19-37(20-29)23(2)32(33,34)35/h6-7,9-12,14-17,22-23,27,29-30,39H,3-5,18-21H2,1-2H3/t22-,23?,27-,30?/m0/s1
InChIKeyIJHHMOZSSXRZKJ-FBDFEVOLSA-N
MW583.65 g/mol
LogP5.75
Rot. Bonds9

About (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

(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 (PubChem CID 170792596) has the molecular formula C32H36F3N3O4 and a molecular weight of 583.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170792596
Molecular FormulaC32H36F3N3O4
Molecular Weight583.65 g/mol
Exact Mass583.27
IUPAC Name(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
SMILESCC(N1CC(Oc2ccc(-c3ccc(C#C[C@@H](CO)n4ccnc4[C@H](C)OC4CCCCO4)cc3)cc2)C1)C(F)(F)F
InChIInChI=1S/C32H36F3N3O4/c1-22(41-30-5-3-4-18-40-30)31-36-16-17-38(31)27(21-39)13-8-24-6-9-25(10-7-24)26-11-14-28(15-12-26)42-29-19-37(20-29)23(2)32(33,34)35/h6-7,9-12,14-17,22-23,27,29-30,39H,3-5,18-21H2,1-2H3/t22-,23?,27-,30?/m0/s1
InChIKeyIJHHMOZSSXRZKJ-FBDFEVOLSA-N
XLogP5.75
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(N1CC(Oc2ccc(-c3ccc(C#C[C@@H](CO)n4ccnc4[C@H](C)OC4CCCCO4)cc3)cc2)C1)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is IJHHMOZSSXRZKJ-FBDFEVOLSA-N. The full InChI is InChI=1S/C32H36F3N3O4/c1-22(41-30-5-3-4-18-40-30)31-36-16-17-38(31)27(21-39)13-8-24-6-9-25(10-7-24)26-11-14-28(15-12-26)42-29-19-37(20-29)23(2)32(33,34)35/h6-7,9-12,14-17,22-23,27,29-30,39H,3-5,18-21H2,1-2H3/t22-,23?,27-,30?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 583.65 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 170792596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).