(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3S)-3-iodo-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol

C26H30ClF3INO2 — CID 162600083

IUPAC(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3S)-3-iodo-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol
SMILESC[C@@H]1N(C[C@H](O)C2(c3ccc(Cl)cc3)CCC2)CCC[C@@]1(I)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H30ClF3INO2/c1-18-25(31,17-34-22-10-6-20(7-11-22)26(28,29)30)14-3-15-32(18)16-23(33)24(12-2-13-24)19-4-8-21(27)9-5-19/h4-11,18,23,33H,2-3,12-17H2,1H3/t18-,23-,25+/m0/s1
InChIKeyJYQOTGQDMXIQNH-VVMVZBAXSA-N
MW607.88 g/mol
LogP6.88
Rot. Bonds7

About (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3S)-3-iodo-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol

(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3S)-3-iodo-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol (PubChem CID 162600083) has the molecular formula C26H30ClF3INO2 and a molecular weight of 607.88 g/mol. Its IUPAC name is (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3S)-3-iodo-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3S)-3-iodo-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol
PubChem CID162600083
Molecular FormulaC26H30ClF3INO2
Molecular Weight607.88 g/mol
Exact Mass607.10
IUPAC Name(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3S)-3-iodo-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol
SMILESC[C@@H]1N(C[C@H](O)C2(c3ccc(Cl)cc3)CCC2)CCC[C@@]1(I)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H30ClF3INO2/c1-18-25(31,17-34-22-10-6-20(7-11-22)26(28,29)30)14-3-15-32(18)16-23(33)24(12-2-13-24)19-4-8-21(27)9-5-19/h4-11,18,23,33H,2-3,12-17H2,1H3/t18-,23-,25+/m0/s1
InChIKeyJYQOTGQDMXIQNH-VVMVZBAXSA-N
XLogP6.88
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.88
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3S)-3-iodo-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol 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 (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3S)-3-iodo-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol?
The IUPAC name of (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3S)-3-iodo-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol (CID 162600083) is (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3S)-3-iodo-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol.
What is the SMILES notation for (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3S)-3-iodo-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol?
The canonical SMILES for (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3S)-3-iodo-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol is C[C@@H]1N(C[C@H](O)C2(c3ccc(Cl)cc3)CCC2)CCC[C@@]1(I)COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3S)-3-iodo-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol?
The InChIKey is JYQOTGQDMXIQNH-VVMVZBAXSA-N. The full InChI is InChI=1S/C26H30ClF3INO2/c1-18-25(31,17-34-22-10-6-20(7-11-22)26(28,29)30)14-3-15-32(18)16-23(33)24(12-2-13-24)19-4-8-21(27)9-5-19/h4-11,18,23,33H,2-3,12-17H2,1H3/t18-,23-,25+/m0/s1.
What are the key properties of (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3S)-3-iodo-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol?
(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3S)-3-iodo-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol has a molecular weight of 607.88 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3S)-3-iodo-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 162600083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).