2-[(2S,4R,6R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde

C26H28F9NO — CID 89128754

IUPAC2-[(2S,4R,6R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde
SMILESCCC[C@H]1C[C@@H](CC=O)C[C@H](C2C=CC(C(F)(F)F)=CC2)N1Cc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C26H28F9NO/c1-2-3-21-12-16(10-11-37)13-23(17-4-6-19(7-5-17)24(27,28)29)36(21)15-18-14-20(25(30,31)32)8-9-22(18)26(33,34)35/h4,6-9,11,14,16-17,21,23H,2-3,5,10,12-13,15H2,1H3/t16-,17?,21+,23-/m1/s1
InChIKeyACSLIHKTZVCOCJ-ORMQFCPOSA-N
MW541.50 g/mol
LogP8.13
Rot. Bonds7

About 2-[(2S,4R,6R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde

2-[(2S,4R,6R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde (PubChem CID 89128754) has the molecular formula C26H28F9NO and a molecular weight of 541.50 g/mol. Its IUPAC name is 2-[(2S,4R,6R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,4R,6R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde
PubChem CID89128754
Molecular FormulaC26H28F9NO
Molecular Weight541.50 g/mol
Exact Mass541.20
IUPAC Name2-[(2S,4R,6R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde
SMILESCCC[C@H]1C[C@@H](CC=O)C[C@H](C2C=CC(C(F)(F)F)=CC2)N1Cc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C26H28F9NO/c1-2-3-21-12-16(10-11-37)13-23(17-4-6-19(7-5-17)24(27,28)29)36(21)15-18-14-20(25(30,31)32)8-9-22(18)26(33,34)35/h4,6-9,11,14,16-17,21,23H,2-3,5,10,12-13,15H2,1H3/t16-,17?,21+,23-/m1/s1
InChIKeyACSLIHKTZVCOCJ-ORMQFCPOSA-N
XLogP8.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.50
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2S,4R,6R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-propyl-6-[4-(trifluoromethyl)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

Related Compounds

5-Methyl-3-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one
CID 57665922
(3S)-5-methyl-3-[3-[(2R,6S)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one
CID 57665953
1-[3-[1-(3-Methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]propan-2-one
CID 57665956
3-Fluoro-5-methyl-3-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one
CID 57665957
1-[3-[1-Methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]propan-2-one
CID 57665965
1-[3-[1-(3-Methylbutyl)-5-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]propan-2-one
CID 57666008
(3R)-5-methyl-3-[3-[(2S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one
CID 57666029
5-Methyl-3-[3-[1-(3-methylbutyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one
CID 57666054
5-Methyl-3-[3-[1-methyl-5-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one
CID 57666058
1,1-Difluoro-1-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]propan-2-one
CID 57666073
5-Methyl-3-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one
CID 57666077
methyl 2-[(2S,4R)-1-[(Z)-1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 57987314

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R,6R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde?
The IUPAC name of 2-[(2S,4R,6R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde (CID 89128754) is 2-[(2S,4R,6R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,4R,6R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,4R,6R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde is CCC[C@H]1C[C@@H](CC=O)C[C@H](C2C=CC(C(F)(F)F)=CC2)N1Cc1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of 2-[(2S,4R,6R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde?
The InChIKey is ACSLIHKTZVCOCJ-ORMQFCPOSA-N. The full InChI is InChI=1S/C26H28F9NO/c1-2-3-21-12-16(10-11-37)13-23(17-4-6-19(7-5-17)24(27,28)29)36(21)15-18-14-20(25(30,31)32)8-9-22(18)26(33,34)35/h4,6-9,11,14,16-17,21,23H,2-3,5,10,12-13,15H2,1H3/t16-,17?,21+,23-/m1/s1.
What are the key properties of 2-[(2S,4R,6R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde?
2-[(2S,4R,6R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde has a molecular weight of 541.50 g/mol, XLogP of 8.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R,6R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde is sourced from PubChem (CID 89128754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).