3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]propan-1-one

C17H18F3N5O — CID 58557393

IUPAC3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]propan-1-one
SMILESC[C@@H]1CCN(C(=O)CC(F)(F)F)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C17H18F3N5O/c1-10-3-5-24(14(26)6-17(18,19)20)9-12(10)16-23-8-11-7-22-15-13(25(11)16)2-4-21-15/h2,4,7-8,10,12,21H,3,5-6,9H2,1H3/t10-,12+/m1/s1
InChIKeyMUGMEJFDDZFVNX-PWSUYJOCSA-N
MW365.36 g/mol
LogP3.12
Rot. Bonds2

About 3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]propan-1-one

3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]propan-1-one (PubChem CID 58557393) has the molecular formula C17H18F3N5O and a molecular weight of 365.36 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]propan-1-one
PubChem CID58557393
Molecular FormulaC17H18F3N5O
Molecular Weight365.36 g/mol
Exact Mass365.15
IUPAC Name3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]propan-1-one
SMILESC[C@@H]1CCN(C(=O)CC(F)(F)F)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C17H18F3N5O/c1-10-3-5-24(14(26)6-17(18,19)20)9-12(10)16-23-8-11-7-22-15-13(25(11)16)2-4-21-15/h2,4,7-8,10,12,21H,3,5-6,9H2,1H3/t10-,12+/m1/s1
InChIKeyMUGMEJFDDZFVNX-PWSUYJOCSA-N
XLogP3.12
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

Upadacitinib
CID 58557659
PF-956980
CID 53344620
rac-1-((3aR,7aR)-1-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)hexahydro-1H-pyrrolo[2,3-c]pyridin-6(2H)-yl)prop-2-en-1-one
CID 118115537
cis-3,3,3-Trifluoro-1-(4-methyl-3-(methyl(7H-pyrrolo[2,3-d]-pyrimidin-4-yl)amino)piperidin-1-yl)propan-1-one
CID 11164105
1-(1-acetylpiperidin-4-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46234405
1-[1-(2-cyano-acetyl)-piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-urea
CID 46235938
1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea
CID 46235942
1-(1-acetylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46236112
1-cyclohexyl-6H-imidazo[1,5-a]pyrrolo[2,3-e]pyrazine
CID 50906783
8-cyclohexyl-3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazine
CID 58010265
1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]ethanone
CID 58293267
3-Methyl-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]butan-1-one
CID 58395268

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]propan-1-one (CID 58557393) is 3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]propan-1-one is C[C@@H]1CCN(C(=O)CC(F)(F)F)C[C@@H]1c1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of 3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]propan-1-one?
The InChIKey is MUGMEJFDDZFVNX-PWSUYJOCSA-N. The full InChI is InChI=1S/C17H18F3N5O/c1-10-3-5-24(14(26)6-17(18,19)20)9-12(10)16-23-8-11-7-22-15-13(25(11)16)2-4-21-15/h2,4,7-8,10,12,21H,3,5-6,9H2,1H3/t10-,12+/m1/s1.
What are the key properties of 3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]propan-1-one has a molecular weight of 365.36 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58557393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).