2-[(2R,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(fluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde

C26H30F7NO — CID 89128751

IUPAC2-[(2R,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(fluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde
SMILESCCC[C@H](c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CC[C@H](CC=O)C[C@@H]1C1C=CC(CF)=CC1
InChIInChI=1S/C26H30F7NO/c1-2-3-23(21-15-20(25(28,29)30)8-9-22(21)26(31,32)33)34-12-10-17(11-13-35)14-24(34)19-6-4-18(16-27)5-7-19/h4-6,8-9,13,15,17,19,23-24H,2-3,7,10-12,14,16H2,1H3/t17-,19?,23-,24-/m1/s1
InChIKeyALFHHPQTMLMCEQ-LOGZCBLPSA-N
MW505.52 g/mol
LogP7.71
Rot. Bonds8

About 2-[(2R,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(fluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde

2-[(2R,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(fluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde (PubChem CID 89128751) has the molecular formula C26H30F7NO and a molecular weight of 505.52 g/mol. Its IUPAC name is 2-[(2R,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(fluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2R,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(fluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde
PubChem CID89128751
Molecular FormulaC26H30F7NO
Molecular Weight505.52 g/mol
Exact Mass505.22
IUPAC Name2-[(2R,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(fluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde
SMILESCCC[C@H](c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CC[C@H](CC=O)C[C@@H]1C1C=CC(CF)=CC1
InChIInChI=1S/C26H30F7NO/c1-2-3-23(21-15-20(25(28,29)30)8-9-22(21)26(31,32)33)34-12-10-17(11-13-35)14-24(34)19-6-4-18(16-27)5-7-19/h4-6,8-9,13,15,17,19,23-24H,2-3,7,10-12,14,16H2,1H3/t17-,19?,23-,24-/m1/s1
InChIKeyALFHHPQTMLMCEQ-LOGZCBLPSA-N
XLogP7.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2R,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(fluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde 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 2-[(2R,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(fluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde?
The IUPAC name of 2-[(2R,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(fluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde (CID 89128751) is 2-[(2R,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(fluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(2R,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(fluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde?
The canonical SMILES for 2-[(2R,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(fluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde is CCC[C@H](c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CC[C@H](CC=O)C[C@@H]1C1C=CC(CF)=CC1.
What is the InChIKey of 2-[(2R,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(fluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde?
The InChIKey is ALFHHPQTMLMCEQ-LOGZCBLPSA-N. The full InChI is InChI=1S/C26H30F7NO/c1-2-3-23(21-15-20(25(28,29)30)8-9-22(21)26(31,32)33)34-12-10-17(11-13-35)14-24(34)19-6-4-18(16-27)5-7-19/h4-6,8-9,13,15,17,19,23-24H,2-3,7,10-12,14,16H2,1H3/t17-,19?,23-,24-/m1/s1.
What are the key properties of 2-[(2R,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(fluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde?
2-[(2R,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(fluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde has a molecular weight of 505.52 g/mol, XLogP of 7.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(fluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde is sourced from PubChem (CID 89128751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).