1-[[5-formyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carbaldehyde

C25H28F3NO3 — CID 144562283

IUPAC1-[[5-formyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carbaldehyde
SMILESO=Cc1c(OC2CCC(C(F)(F)F)CC2)ccc2cc(CN3CCC(C=O)CC3)ccc12
InChIInChI=1S/C25H28F3NO3/c26-25(27,28)20-3-5-21(6-4-20)32-24-8-2-19-13-18(1-7-22(19)23(24)16-31)14-29-11-9-17(15-30)10-12-29/h1-2,7-8,13,15-17,20-21H,3-6,9-12,14H2
InChIKeyDSWXVYKVBZPIOM-UHFFFAOYSA-N
MW447.50 g/mol
LogP5.56
Rot. Bonds6

About 1-[[5-formyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carbaldehyde

1-[[5-formyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carbaldehyde (PubChem CID 144562283) has the molecular formula C25H28F3NO3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 1-[[5-formyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[[5-formyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carbaldehyde
PubChem CID144562283
Molecular FormulaC25H28F3NO3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name1-[[5-formyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carbaldehyde
SMILESO=Cc1c(OC2CCC(C(F)(F)F)CC2)ccc2cc(CN3CCC(C=O)CC3)ccc12
InChIInChI=1S/C25H28F3NO3/c26-25(27,28)20-3-5-21(6-4-20)32-24-8-2-19-13-18(1-7-22(19)23(24)16-31)14-29-11-9-17(15-30)10-12-29/h1-2,7-8,13,15-17,20-21H,3-6,9-12,14H2
InChIKeyDSWXVYKVBZPIOM-UHFFFAOYSA-N
XLogP5.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 1-[[5-methyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 144562321
ethyl 1-[[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 90051440
ethyl 1-[[5-(difluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 118340415
2-[(3S)-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]pyrrolidin-3-yl]acetic acid
CID 73051049
(1S,5R)-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 118235922
5-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-5-azaspiro[2.3]hexane-2-carboxylic acid
CID 90025700
2-[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]acetaldehyde
CID 141401075
methanol;1-[(5-sulfanyloxynaphthalen-2-yl)methyl]piperidine-4-carbaldehyde
CID 144570460
2-[(3R)-1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidin-3-yl]acetic acid
CID 90028254
9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 73052950
(1S,5R)-9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 72725208
2-[(3R)-1-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidin-3-yl]acetic acid
CID 73051352

Frequently Asked Questions

What is the IUPAC name of 1-[[5-formyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[[5-formyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carbaldehyde (CID 144562283) is 1-[[5-formyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[[5-formyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[[5-formyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carbaldehyde is O=Cc1c(OC2CCC(C(F)(F)F)CC2)ccc2cc(CN3CCC(C=O)CC3)ccc12.
What is the InChIKey of 1-[[5-formyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carbaldehyde?
The InChIKey is DSWXVYKVBZPIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO3/c26-25(27,28)20-3-5-21(6-4-20)32-24-8-2-19-13-18(1-7-22(19)23(24)16-31)14-29-11-9-17(15-30)10-12-29/h1-2,7-8,13,15-17,20-21H,3-6,9-12,14H2.
What are the key properties of 1-[[5-formyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carbaldehyde?
1-[[5-formyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carbaldehyde has a molecular weight of 447.50 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-formyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 144562283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).