N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide

C25H25F3N4O4S — CID 22244159

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
SMILESCOc1ccc(CCNC(=S)N2CC3CC2C2C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)N32)cc1OC
InChIInChI=1S/C25H25F3N4O4S/c1-35-19-7-6-14(10-20(19)36-2)8-9-29-23(37)30-13-17-12-18(30)21-22(33)32(24(34)31(17)21)16-5-3-4-15(11-16)25(26,27)28/h3-7,10-11,17-18,21H,8-9,12-13H2,1-2H3,(H,29,37)
InChIKeyKJSZSXPKKIOPAY-UHFFFAOYSA-N
MW534.56 g/mol
LogP3.43
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide (PubChem CID 22244159) has the molecular formula C25H25F3N4O4S and a molecular weight of 534.56 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
PubChem CID22244159
Molecular FormulaC25H25F3N4O4S
Molecular Weight534.56 g/mol
Exact Mass534.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
SMILESCOc1ccc(CCNC(=S)N2CC3CC2C2C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)N32)cc1OC
InChIInChI=1S/C25H25F3N4O4S/c1-35-19-7-6-14(10-20(19)36-2)8-9-29-23(37)30-13-17-12-18(30)21-22(33)32(24(34)31(17)21)16-5-3-4-15(11-16)25(26,27)28/h3-7,10-11,17-18,21H,8-9,12-13H2,1-2H3,(H,29,37)
InChIKeyKJSZSXPKKIOPAY-UHFFFAOYSA-N
XLogP3.43
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 59810874
(6R,7R)-8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 59810894
(1R,6S)-8-[2-(3,4-dimethoxyphenyl)acetyl]-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 71051620
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide
CID 69441638
(3S)-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93331629
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026699
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 155978367
(4aS,7aR)-1-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11886510
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylpiperazine-1-carbothioamide
CID 4994947
N-[(4-ethoxy-3-methoxyphenyl)methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 55660487
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 46096909
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 5295724

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide (CID 22244159) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide is COc1ccc(CCNC(=S)N2CC3CC2C2C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)N32)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide?
The InChIKey is KJSZSXPKKIOPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4S/c1-35-19-7-6-14(10-20(19)36-2)8-9-29-23(37)30-13-17-12-18(30)21-22(33)32(24(34)31(17)21)16-5-3-4-15(11-16)25(26,27)28/h3-7,10-11,17-18,21H,8-9,12-13H2,1-2H3,(H,29,37).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide has a molecular weight of 534.56 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide is sourced from PubChem (CID 22244159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).