10,14-dimethyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

C26H33F3N2O3 — CID 4837358

IUPAC10,14-dimethyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCC1CCCC2(C)CC3OC(=O)C(CN4CCN(c5cccc(C(F)(F)F)c5)CC4)C3C3OC132
InChIInChI=1S/C26H33F3N2O3/c1-16-5-4-8-24(2)14-20-21(22-25(16,24)34-22)19(23(32)33-20)15-30-9-11-31(12-10-30)18-7-3-6-17(13-18)26(27,28)29/h3,6-7,13,16,19-22H,4-5,8-12,14-15H2,1-2H3
InChIKeyXIHIUTYLXLZFNU-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.35
Rot. Bonds3

About 10,14-dimethyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

10,14-dimethyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 4837358) has the molecular formula C26H33F3N2O3 and a molecular weight of 478.56 g/mol. Its IUPAC name is 10,14-dimethyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

Compound Name10,14-dimethyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
PubChem CID4837358
Molecular FormulaC26H33F3N2O3
Molecular Weight478.56 g/mol
Exact Mass478.24
IUPAC Name10,14-dimethyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCC1CCCC2(C)CC3OC(=O)C(CN4CCN(c5cccc(C(F)(F)F)c5)CC4)C3C3OC132
InChIInChI=1S/C26H33F3N2O3/c1-16-5-4-8-24(2)14-20-21(22-25(16,24)34-22)19(23(32)33-20)15-30-9-11-31(12-10-30)18-7-3-6-17(13-18)26(27,28)29/h3,6-7,13,16,19-22H,4-5,8-12,14-15H2,1-2H3
InChIKeyXIHIUTYLXLZFNU-UHFFFAOYSA-N
XLogP4.35
TPSA45.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3r,3Ar,4as,8ar,9ar)-8a-methyl-5-methylidene-3-{[4-(4-fluorophenyl)piperazin-1-yl]methyl} decahydronaphtho[2,3-b]furan-2-one
CID 7069368
(1aR,1bR,4R,4aS,7R,7aS,9aR)-4-((4-(2-fluorophenyl)piperazin-1-yl)methyl)-7,9a-dimethyloctahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one oxalate
CID 16401011
5-[[4-(4-Fluorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 3728607
(3S,3aR,8aR,9aR)-3-((4-(4-fluorophenyl)piperazin-1-yl)methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one
CID 16396953
(3S,3aR,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-((4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)methyl)decahydronaphtho[2,3-b]furan-2(3H)-one hydrochloride
CID 16397979
(3S,3aR,5R,8aR,9aR)-3-((4-(2-fluorophenyl)piperazin-1-yl)methyl)-4a-hydroxy-5-methoxy-5,8a-dimethyldecahydronaphtho[2,3-b]furan-2(3H)-one
CID 16398067
(3S,3aR,8aR,9aR)-5,8a-dimethyl-3-((4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)methyl)-3a,4,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one hydrochloride
CID 16398197
(3S,3aR,8aR,9aR)-3-((4-(2-fluorophenyl)piperazin-1-yl)methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one
CID 16398289
4a-Hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3632375
(3r,3Ar,4as,8ar,9ar)-8a-methyl-5-methylidene-3-{[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl}decahydronaphtho[2,3-b]furan-2-one
CID 137333628
(3R,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 1403556
(3R,3aS,4S,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 1403558

Frequently Asked Questions

What is the IUPAC name of 10,14-dimethyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The IUPAC name of 10,14-dimethyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 4837358) is 10,14-dimethyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.
What is the SMILES notation for 10,14-dimethyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The canonical SMILES for 10,14-dimethyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is CC1CCCC2(C)CC3OC(=O)C(CN4CCN(c5cccc(C(F)(F)F)c5)CC4)C3C3OC132.
What is the InChIKey of 10,14-dimethyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The InChIKey is XIHIUTYLXLZFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N2O3/c1-16-5-4-8-24(2)14-20-21(22-25(16,24)34-22)19(23(32)33-20)15-30-9-11-31(12-10-30)18-7-3-6-17(13-18)26(27,28)29/h3,6-7,13,16,19-22H,4-5,8-12,14-15H2,1-2H3.
What are the key properties of 10,14-dimethyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
10,14-dimethyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one has a molecular weight of 478.56 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,14-dimethyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 4837358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).