(2S,10R)-N-[3-(trifluoromethyl)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide

C23H28F3N3S — CID 171157063

IUPAC(2S,10R)-N-[3-(trifluoromethyl)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
SMILESFC(F)(F)c1cccc(NC(=S)N2CCCC3=CC4CC(CN5CCCC[C@H]45)[C@@H]32)c1
InChIInChI=1S/C23H28F3N3S/c24-23(25,26)18-6-3-7-19(13-18)27-22(30)29-10-4-5-15-11-16-12-17(21(15)29)14-28-9-2-1-8-20(16)28/h3,6-7,11,13,16-17,20-21H,1-2,4-5,8-10,12,14H2,(H,27,30)/t16?,17?,20-,21-/m1/s1
InChIKeyHTSQOTRABQZKFA-XRUXWCASSA-N
MW435.56 g/mol
LogP5.30
Rot. Bonds1

About (2S,10R)-N-[3-(trifluoromethyl)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide

(2S,10R)-N-[3-(trifluoromethyl)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide (PubChem CID 171157063) has the molecular formula C23H28F3N3S and a molecular weight of 435.56 g/mol. Its IUPAC name is (2S,10R)-N-[3-(trifluoromethyl)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide.

Molecular Properties

Compound Name(2S,10R)-N-[3-(trifluoromethyl)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
PubChem CID171157063
Molecular FormulaC23H28F3N3S
Molecular Weight435.56 g/mol
Exact Mass435.20
IUPAC Name(2S,10R)-N-[3-(trifluoromethyl)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
SMILESFC(F)(F)c1cccc(NC(=S)N2CCCC3=CC4CC(CN5CCCC[C@H]45)[C@@H]32)c1
InChIInChI=1S/C23H28F3N3S/c24-23(25,26)18-6-3-7-19(13-18)27-22(30)29-10-4-5-15-11-16-12-17(21(15)29)14-28-9-2-1-8-20(16)28/h3,6-7,11,13,16-17,20-21H,1-2,4-5,8-10,12,14H2,(H,27,30)/t16?,17?,20-,21-/m1/s1
InChIKeyHTSQOTRABQZKFA-XRUXWCASSA-N
XLogP5.30
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,10R)-N-(3-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 171153920
(1R,2S,9R,10R)-N-(4-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 92968904
(2S,10R)-N-(4-chlorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 171153639
(2S,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 171153864
(1R,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 5303159
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]thiophen-2-yl]-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 118712530
(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171157045
(1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 100886912
2-(4-chlorophenyl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
CID 171152803
(4-chloro-1H-indol-2-yl)-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 122169639
(2R)-2-(1-methylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide
CID 97010091

Frequently Asked Questions

What is the IUPAC name of (2S,10R)-N-[3-(trifluoromethyl)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide?
The IUPAC name of (2S,10R)-N-[3-(trifluoromethyl)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide (CID 171157063) is (2S,10R)-N-[3-(trifluoromethyl)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide.
What is the SMILES notation for (2S,10R)-N-[3-(trifluoromethyl)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide?
The canonical SMILES for (2S,10R)-N-[3-(trifluoromethyl)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide is FC(F)(F)c1cccc(NC(=S)N2CCCC3=CC4CC(CN5CCCC[C@H]45)[C@@H]32)c1.
What is the InChIKey of (2S,10R)-N-[3-(trifluoromethyl)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide?
The InChIKey is HTSQOTRABQZKFA-XRUXWCASSA-N. The full InChI is InChI=1S/C23H28F3N3S/c24-23(25,26)18-6-3-7-19(13-18)27-22(30)29-10-4-5-15-11-16-12-17(21(15)29)14-28-9-2-1-8-20(16)28/h3,6-7,11,13,16-17,20-21H,1-2,4-5,8-10,12,14H2,(H,27,30)/t16?,17?,20-,21-/m1/s1.
What are the key properties of (2S,10R)-N-[3-(trifluoromethyl)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide?
(2S,10R)-N-[3-(trifluoromethyl)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide has a molecular weight of 435.56 g/mol, XLogP of 5.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10R)-N-[3-(trifluoromethyl)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide is sourced from PubChem (CID 171157063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).