7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one

C29H35F3N2O3 — CID 86275196

IUPAC7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one
SMILESO=C1CC2(CCCCC2)Oc2cc(OCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C29H35F3N2O3/c30-29(31,32)22-7-6-8-23(19-22)34-16-14-33(15-17-34)13-4-5-18-36-24-9-10-25-26(35)21-28(37-27(25)20-24)11-2-1-3-12-28/h6-10,19-20H,1-5,11-18,21H2
InChIKeyHFKDGCVECQYZSP-UHFFFAOYSA-N
MW516.60 g/mol
LogP6.35
Rot. Bonds7

About 7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one

7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one (PubChem CID 86275196) has the molecular formula C29H35F3N2O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is 7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one
PubChem CID86275196
Molecular FormulaC29H35F3N2O3
Molecular Weight516.60 g/mol
Exact Mass516.26
IUPAC Name7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one
SMILESO=C1CC2(CCCCC2)Oc2cc(OCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C29H35F3N2O3/c30-29(31,32)22-7-6-8-23(19-22)34-16-14-33(15-17-34)13-4-5-18-36-24-9-10-25-26(35)21-28(37-27(25)20-24)11-2-1-3-12-28/h6-10,19-20H,1-5,11-18,21H2
InChIKeyHFKDGCVECQYZSP-UHFFFAOYSA-N
XLogP6.35
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 86275199
1-[4-(2,3-dihydro-1H-inden-5-yloxy)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 45260939
5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine
CID 25073254
2-methyl-7-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one
CID 162663239
1-(6-naphthalen-1-yloxyhexyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3841599
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
1-[3-(trifluoromethyl)phenyl]-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxymethyl]piperazine
CID 3051828
7-methoxyspiro[3H-chromene-2,1'-cyclooctane]-4-one
CID 114672429
1'-methyl-7-(trifluoromethyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 100760143
5-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]oxolan-2-one
CID 71477463
1-phenyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexane-1-carboxamide
CID 70554669

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one?
The IUPAC name of 7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one (CID 86275196) is 7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one.
What is the SMILES notation for 7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one?
The canonical SMILES for 7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one is O=C1CC2(CCCCC2)Oc2cc(OCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21.
What is the InChIKey of 7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one?
The InChIKey is HFKDGCVECQYZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N2O3/c30-29(31,32)22-7-6-8-23(19-22)34-16-14-33(15-17-34)13-4-5-18-36-24-9-10-25-26(35)21-28(37-27(25)20-24)11-2-1-3-12-28/h6-10,19-20H,1-5,11-18,21H2.
What are the key properties of 7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one?
7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one has a molecular weight of 516.60 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 86275196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).