[7-phenyl-12-(trifluoromethyl)-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl]-piperidin-1-ylmethanone

C21H17F3N4OS — CID 176849235

IUPAC[7-phenyl-12-(trifluoromethyl)-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl]-piperidin-1-ylmethanone
SMILESO=C(c1sc2nc(-c3ccccc3)n3ccnc3c2c1C(F)(F)F)N1CCCCC1
InChIInChI=1S/C21H17F3N4OS/c22-21(23,24)15-14-18-25-9-12-28(18)17(13-7-3-1-4-8-13)26-19(14)30-16(15)20(29)27-10-5-2-6-11-27/h1,3-4,7-9,12H,2,5-6,10-11H2
InChIKeyKPQZYPQVFQHUPZ-UHFFFAOYSA-N
MW430.46 g/mol
LogP5.26
Rot. Bonds2

About [7-phenyl-12-(trifluoromethyl)-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl]-piperidin-1-ylmethanone

[7-phenyl-12-(trifluoromethyl)-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl]-piperidin-1-ylmethanone (PubChem CID 176849235) has the molecular formula C21H17F3N4OS and a molecular weight of 430.46 g/mol. Its IUPAC name is [7-phenyl-12-(trifluoromethyl)-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[7-phenyl-12-(trifluoromethyl)-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl]-piperidin-1-ylmethanone
PubChem CID176849235
Molecular FormulaC21H17F3N4OS
Molecular Weight430.46 g/mol
Exact Mass430.11
IUPAC Name[7-phenyl-12-(trifluoromethyl)-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl]-piperidin-1-ylmethanone
SMILESO=C(c1sc2nc(-c3ccccc3)n3ccnc3c2c1C(F)(F)F)N1CCCCC1
InChIInChI=1S/C21H17F3N4OS/c22-21(23,24)15-14-18-25-9-12-28(18)17(13-7-3-1-4-8-13)26-19(14)30-16(15)20(29)27-10-5-2-6-11-27/h1,3-4,7-9,12H,2,5-6,10-11H2
InChIKeyKPQZYPQVFQHUPZ-UHFFFAOYSA-N
XLogP5.26
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [7-phenyl-12-(trifluoromethyl)-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl]-piperidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(12-amino-7-pyrazin-2-yl-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl)-piperidin-1-ylmethanone
CID 176849229
(5-amino-4-methyl-2-phenylthieno[2,3-d]pyrimidin-6-yl)-piperidin-1-ylmethanone
CID 35177384
(3-amino-6-phenylthieno[2,3-b]pyridin-2-yl)-piperidin-1-ylmethanone
CID 23943390
(2-methyl-4-phenyl-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone
CID 24638936
(5-iodo-4-methylsulfanyl-2-phenylthieno[2,3-d]pyrimidin-6-yl)-piperidin-1-ylmethanone
CID 169238336
[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 110676615
3,6-diamino-2-(azepane-1-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 23744146
(4-methylsulfanyl-2-phenyl-5-prop-1-en-2-ylthieno[2,3-d]pyrimidin-6-yl)-piperidin-1-ylmethanone
CID 169238319
(2-phenylpyrimidin-5-yl)-piperidin-1-ylmethanone
CID 2229074
(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-piperidin-1-ylmethanone
CID 122624340
[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone
CID 1157649
2-[1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 53031115

Frequently Asked Questions

What is the IUPAC name of [7-phenyl-12-(trifluoromethyl)-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl]-piperidin-1-ylmethanone?
The IUPAC name of [7-phenyl-12-(trifluoromethyl)-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl]-piperidin-1-ylmethanone (CID 176849235) is [7-phenyl-12-(trifluoromethyl)-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [7-phenyl-12-(trifluoromethyl)-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [7-phenyl-12-(trifluoromethyl)-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl]-piperidin-1-ylmethanone is O=C(c1sc2nc(-c3ccccc3)n3ccnc3c2c1C(F)(F)F)N1CCCCC1.
What is the InChIKey of [7-phenyl-12-(trifluoromethyl)-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl]-piperidin-1-ylmethanone?
The InChIKey is KPQZYPQVFQHUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4OS/c22-21(23,24)15-14-18-25-9-12-28(18)17(13-7-3-1-4-8-13)26-19(14)30-16(15)20(29)27-10-5-2-6-11-27/h1,3-4,7-9,12H,2,5-6,10-11H2.
What are the key properties of [7-phenyl-12-(trifluoromethyl)-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl]-piperidin-1-ylmethanone?
[7-phenyl-12-(trifluoromethyl)-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl]-piperidin-1-ylmethanone has a molecular weight of 430.46 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-phenyl-12-(trifluoromethyl)-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 176849235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).